US9266877, 77

ID: ALA3985835

PubChem CID: 89498226

Max Phase: Preclinical

Molecular Formula: C39H37N7O4S

Molecular Weight: 699.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(C(CCN4CCOCC4)c4ccccc4)c3)c(C(=O)O)n1)CC2

Standard InChI:  InChI=1S/C39H37N7O4S/c47-37(43-39-41-32-11-4-5-12-34(32)51-39)30-10-6-9-26-15-18-45(25-31(26)30)35-14-13-29(36(42-35)38(48)49)28-23-40-46(24-28)33(27-7-2-1-3-8-27)16-17-44-19-21-50-22-20-44/h1-14,23-24,33H,15-22,25H2,(H,48,49)(H,41,43,47)

Standard InChI Key:  MPYLKMUWAMOGSA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985835

   6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3-morpholin-4-yl-1-phenylpropyl)pyrazol-4-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: 699.84

Molecular Weight (Monoisotopic): 699.2628

AlogP: 6.38

#Rotatable Bonds: 10

Polar Surface Area: 125.71

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa: 7.36

CX LogP: 4.17

CX LogD: 4.04

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -1.58

References

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

Source

Source(1):

• BindingDB Database