US9163007, 199

ID: ALA3986570

PubChem CID: 68988701

Max Phase: Preclinical

Molecular Formula: C28H22N6O2S

Molecular Weight: 506.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12)c1ccccc1

Standard InChI:  InChI=1S/C28H22N6O2S/c35-37(36,23-14-8-3-9-15-23)32-28-24-18-22(16-17-25(24)29-31-28)26-27(21-12-6-2-7-13-21)34(33-30-26)19-20-10-4-1-5-11-20/h1-18H,19H2,(H2,29,31,32)

Standard InChI Key:  QTKZTCVVMSIDQU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3986570

   N-[5-(1-benzyl-5-phenyltriazol-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: 506.59

Molecular Weight (Monoisotopic): 506.1525

AlogP: 5.34

#Rotatable Bonds: 7

Polar Surface Area: 105.56

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.98

CX Basic pKa: 1.74

CX LogP: 5.75

CX LogD: 4.92

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.48

References

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

Source

Source(1):

• BindingDB Database