4'-(2-Isopropyl-quinazolin-4-ylsulfanylmethyl)-biphenyl-4-carboxylic acid

ID: ALA2349274

Chembl Id: CHEMBL2349274

PubChem CID: 71584474

Max Phase: Preclinical

Molecular Formula: C25H22N2O2S

Molecular Weight: 414.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(SCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C25H22N2O2S/c1-16(2)23-26-22-6-4-3-5-21(22)24(27-23)30-15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)25(28)29/h3-14,16H,15H2,1-2H3,(H,28,29)

Standard InChI Key:  JPEWMGPELZLNMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2349274

   4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid

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: 414.53

Molecular Weight (Monoisotopic): 414.1402

AlogP: 6.41

#Rotatable Bonds: 6

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.09

CX Basic pKa: 2.77

CX LogP: 7.01

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.05

References

1. Sánchez AI, Martínez-Barrasa V, Burgos C, Vaquero JJ, Alvarez-Builla J, Terricabras E, Segarra V..  (2013)  Synthesis and evaluation of quinazoline derivatives as phosphodiesterase 7 inhibitors.,  21  (8): [PMID:23454131] [10.1016/j.bmc.2013.01.067]

Source

Source(1):

• Scientific Literature