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

ID: ALA3915767

Chembl Id: CHEMBL3915767

PubChem CID: 134142954

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)N(Cc2ccc(-c3nnn[nH]3)cc2)C(=O)N1

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)39(33(41)34-22)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:  IKMRWZVFDNSIMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3915767

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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: -1.07

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