ID: ALA3985514

Max Phase: Preclinical

Molecular Formula: C33H28N6O2S

Molecular Weight: 572.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)N(Cc2ccc(-c3nnn[nH]3)cc2)C(=S)N1

Standard InChI:  InChI=1S/C33H28N6O2S/c1-22-29(32(40)41-21-24-8-4-2-5-9-24)30(27-18-16-26(17-19-27)25-10-6-3-7-11-25)39(33(42)34-22)20-23-12-14-28(15-13-23)31-35-37-38-36-31/h2-19,30H,20-21H2,1H3,(H,34,42)(H,35,36,37,38)

Standard InChI Key:  OLCMJHPXLBDYIG-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: 572.69

Molecular Weight (Monoisotopic): 572.1994

AlogP: 5.98

#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: 6.37

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.16

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