US9102637, 237

ID: ALA3684056

PubChem CID: 118067710

Max Phase: Preclinical

Molecular Formula: C26H22N6O2S

Molecular Weight: 482.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nccn1Cc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1

Standard InChI:  InChI=1S/C26H22N6O2S/c1-16-28-12-13-32(16)15-17-6-8-19(9-7-17)24(34)31-25-22(23(27)33)30-26(35-25)29-21-11-10-18-4-2-3-5-20(18)14-21/h2-14H,15H2,1H3,(H2,27,33)(H,29,30)(H,31,34)

Standard InChI Key:  BDXUSEPHZGIROK-UHFFFAOYSA-N

Molfile:  

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 31 32  1  0
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 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684056

   5-[[4-[(2-Methylimidazol-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

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: 482.57

Molecular Weight (Monoisotopic): 482.1525

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 114.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.43

CX Basic pKa: 7.04

CX LogP: 4.84

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.69

References

1.  (2015)  Bicyclic thiazole compounds, 

Source

Source(1):

• BindingDB Database