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

ID: ALA3905657

Chembl Id: CHEMBL3905657

PubChem CID: 71768492

Max Phase: Preclinical

Molecular Formula: C33H28N6O3

Molecular Weight: 556.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1Cc1ccc(-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C33H28N6O3/c1-22-29(32(40)42-21-24-8-4-2-5-9-24)30(27-18-16-26(17-19-27)25-10-6-3-7-11-25)34-33(41)39(22)20-23-12-14-28(15-13-23)31-35-37-38-36-31/h2-19,30H,20-21H2,1H3,(H,34,41)(H,35,36,37,38)

Standard InChI Key:  VWGKXHLXILNGSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3905657

   benzyl 4-methyl-2-oxo-6-(4-phenylphenyl)-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: 556.63

Molecular Weight (Monoisotopic): 556.2223

AlogP: 5.82

#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: 5.48

CX LogD: 3.89

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.14

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