US8912224, 365

ID: ALA3662040

PubChem CID: 91754910

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(F)c2OC)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)34-18-8-10-21-16(13-18)7-9-22(35-21)19-5-4-6-20(27)24(19)33-2/h4-6,8,10-13,15,22H,3,7,9,14H2,1-2H3,(H,28,32)

Standard InChI Key:  KUACHYYHKNOCTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5014    4.9483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    3.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 24 25  1  0
 25 20  1  0
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 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 33 34  1  0
 34 35  1  0
 15 36  1  0
 36 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3662040

   N-[(2-ethylpyrazol-3-yl)methyl]-2-[[2-(3-fluoro-2-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: -1.09

References

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

Source

Source(1):

• BindingDB Database