US9102637, 246

ID: ALA3684061

PubChem CID: 118061407

Max Phase: Preclinical

Molecular Formula: C26H22N6O3S

Molecular Weight: 498.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc(CO)c2)cc1

Standard InChI:  InChI=1S/C26H22N6O3S/c27-23(34)22-25(36-26(30-22)29-20-10-9-17-3-1-2-4-19(17)11-20)31-24(35)18-7-5-16(6-8-18)12-32-13-21(14-33)28-15-32/h1-11,13,15,33H,12,14H2,(H2,27,34)(H,29,30)(H,31,35)

Standard InChI Key:  FLVOIUFCXVTLRR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.4098   -6.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8081   -8.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -9.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868  -11.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792  -12.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381  -13.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4733  -14.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208  -12.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6 18  1  0
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 19  4  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 28  1  0
 26 35  1  0
 35 36  2  0
 36 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684061

   5-[[4-[[4-(Hydroxymethyl)imidazol-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: 498.57

Molecular Weight (Monoisotopic): 498.1474

AlogP: 4.13

#Rotatable Bonds: 8

Polar Surface Area: 135.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.42

CX Basic pKa: 5.50

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.34

References

1.  (2015)  Bicyclic thiazole compounds, 

Source

Source(1):

• BindingDB Database