US8912224, 362

ID: ALA3662037

PubChem CID: 91754907

Max Phase: Preclinical

Molecular Formula: C26H25FN4O4S

Molecular Weight: 508.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)s1

Standard InChI:  InChI=1S/C26H25FN4O4S/c1-3-31-17(11-12-30-31)14-28-25(32)23-15-29-26(36-23)34-18-8-10-20-16(13-18)7-9-21(35-20)19-5-4-6-22(33-2)24(19)27/h4-6,8,10-13,15,21H,3,7,9,14H2,1-2H3,(H,28,32)

Standard InChI Key:  UDMNHKWYGOQFFI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 22 27  1  0
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 15 36  1  0
 36 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3662037

   N-[(2-ethylpyrazol-3-yl)methyl]-2-[[2-(2-fluoro-3-methoxyphenyl)-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: 508.58

Molecular Weight (Monoisotopic): 508.1581

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 87.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.92

CX Basic pKa: 2.03

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.12

References

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

Source

Source(1):

• BindingDB Database