ID: ALA5269805

Max Phase: Preclinical

Molecular Formula: C34H30N2O6S

Molecular Weight: 594.69

Representations

Canonical SMILES:  O=S1(=O)N(Cc2ccccc2-c2cc3ccccc3o2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1-c1cc2ccccc2o1

Standard InChI:  InChI=1S/C34H30N2O6S/c37-29-21-35(19-25-11-1-5-13-27(25)33-17-23-9-3-7-15-31(23)41-33)43(39,40)36(22-30(29)38)20-26-12-2-6-14-28(26)34-18-24-10-4-8-16-32(24)42-34/h1-18,29-30,37-38H,19-22H2/t29-,30-/m0/s1

Standard InChI Key:  NIBXFUBAUTVIGY-KYJUHHDHSA-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: 594.69

Molecular Weight (Monoisotopic): 594.1825

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 107.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.44

CX Basic pKa:

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.10

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