US8822447, 173

ID: ALA3666185

PubChem CID: 86767160

Max Phase: Preclinical

Molecular Formula: C24H20N4O2S

Molecular Weight: 428.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nc(SC)c3ccc(C(=O)c4ccc5ncn(C)c5c4)cc32)cc1

Standard InChI:  InChI=1S/C24H20N4O2S/c1-27-14-25-20-11-5-16(13-22(20)27)23(29)15-4-10-19-21(12-15)28(26-24(19)31-3)17-6-8-18(30-2)9-7-17/h4-14H,1-3H3

Standard InChI Key:  WZMCBODUTXIVRP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3666185

   [1-(4-Methoxyphenyl)-3-methylsulfanylindazol-6-yl]-(3-methylbenzimidazol-5-yl)methanone

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: 428.52

Molecular Weight (Monoisotopic): 428.1307

AlogP: 4.87

#Rotatable Bonds: 5

Polar Surface Area: 61.94

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.07

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.06

References

1.  (2014)  Indazole compounds useful as ketohexokinase inhibitors, 

Source

Source(1):

• BindingDB Database