US8912224, 334

ID: ALA3662009

PubChem CID: 71509624

Max Phase: Preclinical

Molecular Formula: C25H23N3O4S

Molecular Weight: 461.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C1CCc2cc(Oc3nc(C)c(C(=O)NCc4ccno4)s3)ccc2O1

Standard InChI:  InChI=1S/C25H23N3O4S/c1-15-5-3-4-6-20(15)22-9-7-17-13-18(8-10-21(17)31-22)30-25-28-16(2)23(33-25)24(29)26-14-19-11-12-27-32-19/h3-6,8,10-13,22H,7,9,14H2,1-2H3,(H,26,29)

Standard InChI Key:  BZBQWHWPXBPLKE-UHFFFAOYSA-N

Molfile:  

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   -5.5638   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
 32 11  1  0
 32 33  1  0
 33  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3662009

   4-methyl-2-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)-1,3-thiazole-5-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: 461.54

Molecular Weight (Monoisotopic): 461.1409

AlogP: 5.54

#Rotatable Bonds: 6

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.88

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.07

References

1.  (2014)  Substituted 2-(chroman-6-yloxy)-thiazoles and their use as pharmaceuticals, 

Source

Source(1):

• BindingDB Database