ABT 737

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Synonyms
Status
Molecule Category Free-form
UNII Z5NFR173NV

Structure

InChI Key HPLNQCPCUACXLM-PGUFJCEWSA-N
Smiles 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(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
8-850 0.3-64 0.13-0.6 1-380 -
Other cytosolic protein
- 40-66 - 0.6-285 -
Unclassified protein
20 0.3-57 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4.5-850 0.5-970 0.13-0.6 1-380 -
Mus musculus
2.03-220 - - - -

Cross References

Resources Reference
CAS NUMBER 852808-04-9
ChEBI 47575
ChEMBL CHEMBL376408
FDA SRS Z5NFR173NV
Guide to Pharmacology 8320
PDB N3C
SureChEMBL SCHEMBL158942
ZINC ZINC000094303099
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