ID: ALA3899482

Max Phase: Preclinical

Molecular Formula: C31H32N6O3

Molecular Weight: 536.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCc1nnn[nH]1

Standard InChI:  InChI=1S/C31H32N6O3/c1-22-28(30(38)40-21-23-11-5-2-6-12-23)29(26-18-16-25(17-19-26)24-13-7-3-8-14-24)32-31(39)37(22)20-10-4-9-15-27-33-35-36-34-27/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,39)(H,33,34,35,36)

Standard InChI Key:  VSVTZFHNESNAEP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 536.64

Molecular Weight (Monoisotopic): 536.2536

AlogP: 5.36

#Rotatable Bonds: 11

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: 5.08

CX Basic pKa:

CX LogP: 4.95

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.09

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