6-(4-([1,1'-Biphenyl]-4-yl)-5-((benzyloxy)carbonyl)-6-methyl-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)hexanoic acid

ID: ALA3918802

Chembl Id: CHEMBL3918802

PubChem CID: 134140041

Max Phase: Preclinical

Molecular Formula: C31H32N2O4S

Molecular Weight: 528.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=S)N1CCCCCC(=O)O

Standard InChI:  InChI=1S/C31H32N2O4S/c1-22-28(30(36)37-21-23-11-5-2-6-12-23)29(32-31(38)33(22)20-10-4-9-15-27(34)35)26-18-16-25(17-19-26)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,38)(H,34,35)

Standard InChI Key:  CLZAHNUNCRGZIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3918802

   ---

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: 528.67

Molecular Weight (Monoisotopic): 528.2083

AlogP: 6.25

#Rotatable Bonds: 11

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.69

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.58

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