2-Isopropyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethylsulfanyl]-quinazoline

ID: ALA357955

Chembl Id: CHEMBL357955

PubChem CID: 10455813

Max Phase: Preclinical

Molecular Formula: C25H22N6S

Molecular Weight: 438.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(SCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C25H22N6S/c1-16(2)23-26-22-10-6-5-9-21(22)25(27-23)32-15-17-11-13-18(14-12-17)19-7-3-4-8-20(19)24-28-30-31-29-24/h3-14,16H,15H2,1-2H3,(H,28,29,30,31)

Standard InChI Key:  DHFQRERJLOPELA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA357955

   2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline

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: 438.56

Molecular Weight (Monoisotopic): 438.1627

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 80.24

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.85

CX Basic pKa: 2.80

CX LogP: 7.66

CX LogD: 6.40

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.31

References

1. Segarra V, Crespo MI, Pujol F, Beleta J, Doménech T, Miralpeix M, Palacios JM, Castro A, Martinez A..  (1998)  Phosphodiesterase inhibitory properties of losartan. Design and synthesis of new lead compounds.,  8  (5): [PMID:9871607] [10.1016/s0960-894x(98)00058-4]

2. 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