benzyl 1-(4-(1H-tetrazol-5-yl)benzyl)-6-methyl-4-(2'-methylbiphenyl-4-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA3970659

Chembl Id: CHEMBL3970659

PubChem CID: 71768501

Max Phase: Preclinical

Molecular Formula: C34H30N6O3

Molecular Weight: 570.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3C)cc2)NC(=O)N1Cc1ccc(-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C34H30N6O3/c1-22-8-6-7-11-29(22)26-16-18-27(19-17-26)31-30(33(41)43-21-25-9-4-3-5-10-25)23(2)40(34(42)35-31)20-24-12-14-28(15-13-24)32-36-38-39-37-32/h3-19,31H,20-21H2,1-2H3,(H,35,42)(H,36,37,38,39)

Standard InChI Key:  NVUAIRBAGKSKOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3970659

   benzyl 4-methyl-6-[4-(2-methylphenyl)phenyl]-2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,6-dihydropyrimidine-5-carboxylate

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: 570.65

Molecular Weight (Monoisotopic): 570.2379

AlogP: 6.13

#Rotatable Bonds: 8

Polar Surface Area: 113.10

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.30

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 4.40

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.17

References

1. Manos-Turvey A, Al-Ashtal HA, Needham PG, Hartline CB, Prichard MN, Wipf P, Brodsky JL..  (2016)  Dihydropyrimidinones and -thiones with improved activity against human polyomavirus family members.,  26  (20): [PMID:27624078] [10.1016/j.bmcl.2016.08.080]

Source

Source(1):

• Scientific Literature