ID: ALA5278044

Max Phase: Preclinical

Molecular Formula: C28H36F2N2O8S

Molecular Weight: 598.67

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@H]32)cc1

Standard InChI:  InChI=1S/C28H36F2N2O8S/c1-18(2)14-32(41(35,36)21-11-9-20(37-3)10-12-21)15-23(33)22(13-19-7-5-4-6-8-19)31-27(34)40-24-16-38-26-25(24)28(29,30)17-39-26/h4-12,18,22-26,33H,13-17H2,1-3H3,(H,31,34)/t22-,23+,24-,25-,26-/m0/s1

Standard InChI Key:  ZFDJWQBANGGDHF-UUNMLIRYSA-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: 598.67

Molecular Weight (Monoisotopic): 598.2160

AlogP: 3.05

#Rotatable Bonds: 12

Polar Surface Area: 123.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.44

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 0.01

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