US9173869, 40

ID: ALA3935587

PubChem CID: 11663906

Max Phase: Preclinical

Molecular Formula: C36H37N3O2

Molecular Weight: 543.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(C(=O)N(Cc2ccccc2)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C36H37N3O2/c1-4-6-12-27-19-21-29(22-20-27)35(40)38(25-28-13-8-7-9-14-28)33(5-2)34-37-32-16-11-10-15-31(32)36(41)39(34)30-23-17-26(3)18-24-30/h7-11,13-24,33H,4-6,12,25H2,1-3H3

Standard InChI Key:  XOBZJPSIYLNFTJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3935587

   N-benzyl-4-butyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide

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: 543.71

Molecular Weight (Monoisotopic): 543.2886

AlogP: 7.83

#Rotatable Bonds: 10

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.42

CX LogP: 8.80

CX LogD: 8.80

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.03

References

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

Source

Source(1):

• BindingDB Database