ID: ALA4587353

Max Phase: Preclinical

Molecular Formula: C27H31N7O6S

Molecular Weight: 581.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C27H31N7O6S/c1-19(2)14-33(41(39,40)22-10-8-21(9-11-22)34(37)38)15-25(35)23(12-20-6-4-3-5-7-20)31-26(36)16-32-18-30-24-13-28-17-29-27(24)32/h3-11,13,17-19,23,25,35H,12,14-16H2,1-2H3,(H,31,36)/t23-,25+/m0/s1

Standard InChI Key:  BYDUBNSBVQUHPZ-UKILVPOCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 581.66

Molecular Weight (Monoisotopic): 581.2057

AlogP: 2.17

#Rotatable Bonds: 13

Polar Surface Area: 173.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.94

CX Basic pKa: 3.21

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.13

References

1. Zhu M, Dong B, Zhang GN, Wang JX, Cen S, Wang YC..  (2019)  Synthesis and biological evaluation of new HIV-1 protease inhibitors with purine bases as P2-ligands.,  29  (12): [PMID:31014912] [10.1016/j.bmcl.2019.03.049]

Source

Source(1):

• Scientific Literature