US9266877, 146

ID: ALA3984574

PubChem CID: 89498022

Max Phase: Preclinical

Molecular Formula: C39H44N6O4S

Molecular Weight: 692.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1

Standard InChI:  InChI=1S/C39H44N6O4S/c1-25-29(21-40-45(25)24-39(18-20-49-4)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-19-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)50-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)

Standard InChI Key:  NGTYPVHIIBMRLE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3984574

   6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-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: 692.89

Molecular Weight (Monoisotopic): 692.3145

AlogP: 8.00

#Rotatable Bonds: 10

Polar Surface Area: 122.47

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.37

CX Basic pKa: 5.83

CX LogP: 6.62

CX LogD: 5.19

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -1.06

References

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

Source

Source(1):

• BindingDB Database