US8912224, 177

ID: ALA3661864

PubChem CID: 91754840

Max Phase: Preclinical

Molecular Formula: C25H20ClN3O3S

Molecular Weight: 477.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccncc1)c1sc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1Cl

Standard InChI:  InChI=1S/C25H20ClN3O3S/c26-23-22(24(30)28-15-16-10-12-27-13-11-16)33-25(29-23)31-19-7-9-21-18(14-19)6-8-20(32-21)17-4-2-1-3-5-17/h1-5,7,9-14,20H,6,8,15H2,(H,28,30)

Standard InChI Key:  FCVAIKWINBCPGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3661864

   4-chloro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-N-(pyridin-4-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: 477.97

Molecular Weight (Monoisotopic): 477.0914

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 73.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.08

CX Basic pKa: 5.02

CX LogP: 5.47

CX LogD: 5.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.64

References

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

Source

Source(1):

• BindingDB Database