ABT 737

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Z5NFR173NV

Structure
InChI Key HPLNQCPCUACXLM-PGUFJCEWSA-N
Smile CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[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

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H45ClN6O5S2
Molecular Weight 813.45
AlogP 7.88
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 128.13
Molecular species ZWITTERION
Aromatic Rings 5.0
Heavy Atoms 56.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2920-4470 - - -
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
8-850 1-64 0-0 1-380 -
Other cytosolic protein
- 40-66 - 1 -
Unclassified protein
20 10-57 - 20800 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 47575
ChEMBL CHEMBL376408
EPA CompTox DTXSID7042641
FDA SRS Z5NFR173NV
Guide to Pharmacology 8320
PDB N3C
SureChEMBL SCHEMBL158942
ZINC ZINC000094303099
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