US8912224, 206

ID: ALA3661890

PubChem CID: 91754848

Max Phase: Preclinical

Molecular Formula: C25H26N2O4S

Molecular Weight: 450.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(CCO)C1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1

Standard InChI:  InChI=1S/C25H26N2O4S/c28-13-12-20(16-6-7-16)27-24(29)23-15-26-25(32-23)30-19-9-11-22-18(14-19)8-10-21(31-22)17-4-2-1-3-5-17/h1-5,9,11,14-16,20-21,28H,6-8,10,12-13H2,(H,27,29)/t20?,21-/m0/s1

Standard InChI Key:  CZTIDWZWCCSVHA-LBAQZLPGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3661890

   N-(1-cyclopropyl-3-hydroxypropyl)-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-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: 450.56

Molecular Weight (Monoisotopic): 450.1613

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 80.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 0.00

References

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

Source

Source(1):

• BindingDB Database