US9173869, 39

ID: ALA3933970

PubChem CID: 68393057

Max Phase: Preclinical

Molecular Formula: C31H34FN3O2

Molecular Weight: 499.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(CCc1ccccc1)C(=O)CCCCF

Standard InChI:  InChI=1S/C31H34FN3O2/c1-3-28(34(29(36)15-9-10-21-32)22-20-24-11-5-4-6-12-24)30-33-27-14-8-7-13-26(27)31(37)35(30)25-18-16-23(2)17-19-25/h4-8,11-14,16-19,28H,3,9-10,15,20-22H2,1-2H3

Standard InChI Key:  ZKPGOMKDCOZJTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  3 20  1  0
 20 21  2  0
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 27 22  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3933970

   5-fluoro-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)pentanamide

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: 499.63

Molecular Weight (Monoisotopic): 499.2635

AlogP: 6.36

#Rotatable Bonds: 11

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.43

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.04

References

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

Source

Source(1):

• BindingDB Database