US9102637, 256

ID: ALA3684068

PubChem CID: 118062334

Max Phase: Preclinical

Molecular Formula: C25H20N6O3S

Molecular Weight: 484.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)n1

Standard InChI:  InChI=1S/C25H20N6O3S/c1-14-27-20(34-31-14)12-15-6-8-17(9-7-15)23(33)30-24-21(22(26)32)29-25(35-24)28-19-11-10-16-4-2-3-5-18(16)13-19/h2-11,13H,12H2,1H3,(H2,26,32)(H,28,29)(H,30,33)

Standard InChI Key:  QBECQMWVMHVBBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4321   -7.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 18 30  2  0
 30 31  1  0
 31 16  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  5 35  2  0
 35  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684068

   5-[[4-[(3-Methyl-1,2,4-oxadiazol-5-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: 484.54

Molecular Weight (Monoisotopic): 484.1318

AlogP: 4.67

#Rotatable Bonds: 7

Polar Surface Area: 136.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.35

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.78

References

1.  (2015)  Bicyclic thiazole compounds, 

Source

Source(1):

• BindingDB Database