US9266877, 176

ID: ALA3985366

PubChem CID: 89498266

Max Phase: Preclinical

Molecular Formula: C38H39N7O3S

Molecular Weight: 673.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc(C#N)n1CC1(N(C)C)CCCCC1

Standard InChI:  InChI=1S/C38H39N7O3S/c1-24-29(20-26(21-39)45(24)23-38(43(2)3)17-7-4-8-18-38)27-14-15-33(41-34(27)36(47)48)44-19-16-25-10-9-11-28(30(25)22-44)35(46)42-37-40-31-12-5-6-13-32(31)49-37/h5-6,9-15,20H,4,7-8,16-19,22-23H2,1-3H3,(H,47,48)(H,40,42,46)

Standard InChI Key:  GTQOBRXIUSEPME-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985366

   6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-cyano-1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methylpyrrol-3-yl]pyridine-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 673.84

Molecular Weight (Monoisotopic): 673.2835

AlogP: 7.12

#Rotatable Bonds: 8

Polar Surface Area: 127.38

Molecular Species: ZWITTERION

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.52

CX Basic pKa: 9.96

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.18

Np Likeness Score: -1.36

References

1.  (2016)  Apoptosis-inducing agents for the treatment of cancer and immune and autoimmune diseases, 

Source

Source(1):

• BindingDB Database