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Uncategorized

Ipatasertib(ID:10338-101)

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Ipatasertib(ID:10338-101) Savolitinib

HMS LINCS ID: 10338-101
Name: Ipatasertib
Alternative Names: GDC 0068; GDC-0068; GDC0068; RG 7440; RG-7440; RG7440
LINCS ID: LSM-6341
PubChem CID: 24788740
ChEBI ID:
ChEMBL ID:
Molecular Mass: 457.22
InChi: InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
InChi Key: GRZXWCHAXNAUHY-NSISKUIASA-N
SMILES: C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2017-05-12

PMID: 3096686

Uncategorized

Dinaciclib(ID:10287-101)

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Dinaciclib(ID:10287-101) CGM-097

HMS LINCS ID: 10287-101
Name: Dinaciclib
Alternative Names: SCH727965
LINCS ID: LSM-6306
PubChem CID: 46926350
ChEBI ID:
ChEMBL ID:
Molecular Mass: 396.23
InChi: InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
InChi Key: PIMQWRZWLQKKBJ-SFHVURJKSA-N
SMILES: CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 8831113

Uncategorized

GDC-0980(ID:10234-101)

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GDC-0980(ID:10234-101) CGM097

HMS LINCS ID: 10234-101
Name: GDC-0980
Alternative Names: RG7422
LINCS ID: LSM-4257
PubChem CID: 66694608
ChEBI ID:
ChEMBL ID:
Molecular Mass: 498.22
InChi: InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)
InChi Key: YOVVNQKCSKSHKT-UHFFFAOYSA-N
SMILES: CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 15078799

Uncategorized

Alpelisib(ID:10233-101)

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Alpelisib(ID:10233-101) 1453848-26-4

HMS LINCS ID: 10233-101
Name: Alpelisib
Alternative Names: BYL719
LINCS ID: LSM-4256
PubChem CID: 56649450
ChEBI ID:
ChEMBL ID:
Molecular Mass: 441.14
InChi: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
InChi Key: STUWGJZDJHPWGZ-LBPRGKRZSA-N
SMILES: CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-07-12

PMID: 24586928

Uncategorized

INK-128(ID:10205-101)

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INK-128(ID:10205-101) GDC-0994

HMS LINCS ID: 10205-101
Name: INK-128
Alternative Names: MLN0128
LINCS ID: LSM-1206
PubChem CID: 45375953
ChEBI ID:
ChEMBL ID:
Molecular Mass: 309.13
InChi: InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
InChi Key: GYLDXIAOMVERTK-UHFFFAOYSA-N
SMILES: CC(C)N1C2=C(C(=N1)C3=CC4=C(C=C3)OC(=N4)N)C(=NC=N2)N
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 25762681

Uncategorized

NVP-BHG712(ID:10200-101)

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NVP-BHG712(ID:10200-101) BQ 788 sodium salt

HMS LINCS ID: 10200-101
Name: NVP-BHG712
Alternative Names: KIN001-265
LINCS ID: LSM-1201
PubChem CID: 16747388
ChEBI ID:
ChEMBL ID:
Molecular Mass: 503.17
InChi: InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChi Key: ZCCPLJOKGAACRT-UHFFFAOYSA-N
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=C3C=NN4C)C5=CN=CC=C5
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 2878798

Uncategorized

Cabozantinib(ID:10194-106)

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Cabozantinib(ID:10194-106) BQ788 sodium salt

HMS LINCS ID: 10194-106
Name: Cabozantinib
Alternative Names: XL-184; BMS-907351
LINCS ID: LSM-1195
PubChem CID: 25102847
ChEBI ID:
ChEMBL ID:
Molecular Mass: 501.17
InChi: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
InChi Key: ONIQOQHATWINJY-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 9103487

Uncategorized

PIK-93(ID:10190-101)

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PIK-93(ID:10190-101) 156161-89-6

HMS LINCS ID: 10190-101
Name: PIK-93
Alternative Names:
LINCS ID: LSM-1191
PubChem CID: 6852167
ChEBI ID:
ChEMBL ID:
Molecular Mass: 389.03
InChi: InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
InChi Key: JFVNFXCESCXMBC-UHFFFAOYSA-N
SMILES: CC1=C(SC(=N1)NC(=O)C)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCCO
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 19598107

Uncategorized

BX795(ID:10188-101)

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BX795(ID:10188-101) BQ-788 (sodium salt)

HMS LINCS ID: 10188-101
Name: BX795
Alternative Names:
LINCS ID: LSM-1189
PubChem CID: 10077147
ChEBI ID:
ChEMBL ID:
Molecular Mass: 591.09
InChi: InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
InChi Key: VAVXGGRQQJZYBL-UHFFFAOYSA-N
SMILES: C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 26655496

Uncategorized

CHIR-99021(ID:10180-101)

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CHIR-99021(ID:10180-101) Mdivi 1

HMS LINCS ID: 10180-101
Name: CHIR-99021
Alternative Names: CT99021; KIN001-157
LINCS ID: LSM-1181
PubChem CID: 9956119
ChEBI ID:
ChEMBL ID:
Molecular Mass: 464.10
InChi: InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
InChi Key: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
SMILES: CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N
Relevant Citations:
Date Publicly Available:
Most Recent Update: 2016-04-04

PMID: 20672825