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

ID: ALA3977423

Chembl Id: CHEMBL3977423

PubChem CID: 134151585

Max Phase: Preclinical

Molecular Formula: C32H34N6O2S

Molecular Weight: 566.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3C)cc2)NC(=S)N1CCCCCc1nnn[nH]1

Standard InChI:  InChI=1S/C32H34N6O2S/c1-22-11-8-9-14-27(22)25-16-18-26(19-17-25)30-29(31(39)40-21-24-12-5-3-6-13-24)23(2)38(32(41)33-30)20-10-4-7-15-28-34-36-37-35-28/h3,5-6,8-9,11-14,16-19,30H,4,7,10,15,20-21H2,1-2H3,(H,33,41)(H,34,35,36,37)

Standard InChI Key:  QCIMKMDGHYXCEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3977423

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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: 566.73

Molecular Weight (Monoisotopic): 566.2464

AlogP: 5.84

#Rotatable Bonds: 11

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: 5.08

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -1.19

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