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

ID: ALA3896716

Chembl Id: CHEMBL3896716

PubChem CID: 134133676

Max Phase: Preclinical

Molecular Formula: C34H30N6O2S

Molecular Weight: 586.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3C)cc2)N(Cc2ccc(-c3nnn[nH]3)cc2)C(=S)N1

Standard InChI:  InChI=1S/C34H30N6O2S/c1-22-8-6-7-11-29(22)26-16-18-27(19-17-26)31-30(33(41)42-21-25-9-4-3-5-10-25)23(2)35-34(43)40(31)20-24-12-14-28(15-13-24)32-36-38-39-37-32/h3-19,31H,20-21H2,1-2H3,(H,35,43)(H,36,37,38,39)

Standard InChI Key:  YFJBXHQDZPBCQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3896716

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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: 586.72

Molecular Weight (Monoisotopic): 586.2151

AlogP: 6.29

#Rotatable Bonds: 8

Polar Surface Area: 96.03

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.30

CX Basic pKa: ┄

CX LogP: 6.89

CX LogD: 5.29

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -1.20

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