US8912224, 75

ID: ALA3662044

PubChem CID: 91755087

Max Phase: Preclinical

Molecular Formula: C30H28N4O4S

Molecular Weight: 540.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)c1ccnc(N2CCCCC2)c1

Standard InChI:  InChI=1S/C30H28N4O4S/c35-28(22-13-14-31-27(18-22)34-15-5-2-6-16-34)33-29(36)26-19-32-30(39-26)37-23-10-12-25-21(17-23)9-11-24(38-25)20-7-3-1-4-8-20/h1,3-4,7-8,10,12-14,17-19,24H,2,5-6,9,11,15-16H2,(H,33,35,36)/t24-/m0/s1

Standard InChI Key:  YQQWTBNBPOCFTN-DEOSSOPVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3662044

   2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-piperidin-1-ylpyridine-4-carbonyl)-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: 540.65

Molecular Weight (Monoisotopic): 540.1831

AlogP: 5.96

#Rotatable Bonds: 6

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.72

CX Basic pKa: 4.46

CX LogP: 6.09

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.90

References

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

Source

Source(1):

• BindingDB Database