US9163007, 217

ID: ALA3979653

PubChem CID: 68736811

Max Phase: Preclinical

Molecular Formula: C25H22N6O2S

Molecular Weight: 470.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12)c1ccccc1

Standard InChI:  InChI=1S/C25H22N6O2S/c32-34(33,20-9-5-2-6-10-20)29-25-21-15-19(13-14-22(21)26-28-25)23-24(18-11-12-18)31(30-27-23)16-17-7-3-1-4-8-17/h1-10,13-15,18H,11-12,16H2,(H2,26,28,29)

Standard InChI Key:  FUCKFZFNKLSOCY-UHFFFAOYSA-N

Molfile:  

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  2 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3979653

   N-[5-(1-benzyl-5-cyclopropyltriazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide

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: 470.56

Molecular Weight (Monoisotopic): 470.1525

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 105.56

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.98

CX Basic pKa: 1.75

CX LogP: 4.81

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.60

References

1.  (2015)  5-substituted indazoles as kinase inhibitors, 

Source

Source(1):

• BindingDB Database