1-{1-[3-(4-fluoro-phenyl)-4-oxo-3, 4-dihydro-quinazolin-2-yl]-ethyl}-3-(3-trifluoromethyl-phenyl)-urea

ID: ALA270048

Chembl Id: CHEMBL270048

PubChem CID: 9912552

Max Phase: Preclinical

Molecular Formula: C24H18F4N4O2

Molecular Weight: 470.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H18F4N4O2/c1-14(29-23(34)30-17-6-4-5-15(13-17)24(26,27)28)21-31-20-8-3-2-7-19(20)22(33)32(21)18-11-9-16(25)10-12-18/h2-14H,1H3,(H2,29,30,34)

Standard InChI Key:  FWTLSESMESYHEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA270048

   1-[1-[3-(4-Fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[3-(trifluoromethyl)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: 470.43

Molecular Weight (Monoisotopic): 470.1366

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.26

CX Basic pKa: 0.44

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.80

References

1. Brunton SA, Stibbard JH, Rubin LL, Kruse LI, Guicherit OM, Boyd EA, Price S..  (2008)  Potent inhibitors of the hedgehog signaling pathway.,  51  (5): [PMID:18275133] [10.1021/jm070694n]

2.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(2):

• Scientific Literature
• BindingDB Database