US9173869, 52

ID: ALA3935394

PubChem CID: 11497223

Max Phase: Preclinical

Molecular Formula: C25H20F4N4O2S

Molecular Weight: 516.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(SC(F)(F)F)c1

Standard InChI:  InChI=1S/C25H20F4N4O2S/c1-15(32(2)24(35)30-17-6-5-7-19(14-17)36-25(27,28)29)22-31-21-9-4-3-8-20(21)23(34)33(22)18-12-10-16(26)11-13-18/h3-15H,1-2H3,(H,30,35)

Standard InChI Key:  RSIKSCDXJPWLLJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  2 19  1  0
 19 20  2  0
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 25 26  2  0
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 27 28  2  0
 27 29  1  0
 29 19  1  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
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 36 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3935394

   1-[1-[3-(4-Fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethylsulfanyl)phenyl]urea

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: 516.52

Molecular Weight (Monoisotopic): 516.1243

AlogP: 6.36

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.08

CX Basic pKa: 0.44

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.71

References

1.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(1):

• BindingDB Database