ID: ALA5316194

Max Phase: Preclinical

Molecular Formula: C33H40N2O7S

Molecular Weight: 608.76

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OC/C=C/CCc3c(O)cccc3C(=O)N2)cc1

Standard InChI:  InChI=1S/C33H40N2O7S/c1-23(2)21-35(43(39,40)27-17-15-25(41-3)16-18-27)22-32(37)30-20-24-11-13-26(14-12-24)42-19-6-4-5-8-28-29(33(38)34-30)9-7-10-31(28)36/h4,6-7,9-18,23,30,32,36-37H,5,8,19-22H2,1-3H3,(H,34,38)/b6-4+/t30-,32+/m0/s1

Standard InChI Key:  AAUAREZKHOFUNR-XHYJQIQKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 608.76

Molecular Weight (Monoisotopic): 608.2556

AlogP: 4.33

#Rotatable Bonds: 8

Polar Surface Area: 125.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.19

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: 0.42

References

1. Ghosh AK, Osswald HL, Prato G..  (2016)  Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS.,  59  (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697]

Source

Source(1):

• Scientific Literature