Drug Information

General Information
Drug ID
DR01411
Drug Name
ABT-737
Synonyms
ABT-737; 852808-04-9; ABT 737; ABT737; UNII-Z5NFR173NV; Z5NFR173NV; 4-[4-[(4'-Chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide; CHEMBL376408; C42H45ClN6O5S2; 4-{4-[(4'-Chlorobiphenyl-2-Yl)methyl]piperazin-1-Yl}-N-{[4-({(1r)-3-(Dimethylamino)-1-[(Phenylthio)methyl]propyl}amino)-3-Nitrophenyl]sulfonyl}benzamide
Drug Type
Small molecular drug
Indication Discovery agent [ICD11:N.A.] Terminated [1]
Structure
3D MOL 2D MOL
Formula
C42H45ClN6O5S2
Canonical SMILES
CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]
InChI
InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKey
HPLNQCPCUACXLM-PGUFJCEWSA-N
CAS Number
CAS 852808-04-9
Pharmaceutical Properties Molecular Weight 813.4 Topological Polar Surface Area 165
Heavy Atom Count 56 Rotatable Bond Count 15
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 10
XLogP
9
PubChem CID
11228183
PubChem SID
16311417 ,23409660 ,24771379 ,42307785 ,49700562 ,56311704 ,56314454 ,80047167 ,87557472 ,92729821 ,99003700 ,99431768 ,103505845 ,118043388 ,124756925 ,125163732 ,126582692 ,126723510 ,134344320 ,135262602 ,135727387 ,135727816 ,136367451 ,136920254 ,137220587 ,137507903 ,143499176 ,152236756 ,152258854 ,152344158 ,160647704 ,162011590 ,162037377 ,162202715 ,163391231 ,163685667 ,163842211 ,164045164 ,164194130 ,164834713 ,172087028 ,174007025 ,174316178 ,177748628 ,184814009 ,198934891 ,223683207 ,226522540 ,241155185 ,242585323
TTD Drug ID
D0L8WH
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009496)
2 The B-cell lymphoma 2 (BCL2)-inhibitors, ABT-737 and ABT-263, are substrates for P-glycoprotein. Biochem Biophys Res Commun. 2011 May 6;408(2):344-9.

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