ID: ALA5268749

Max Phase: Preclinical

Molecular Formula: C25H34N2O7S

Molecular Weight: 506.62

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)cc1

Standard InChI:  InChI=1S/C25H34N2O7S/c1-18(2)16-27(35(32,33)21-11-9-20(34-3)10-12-21)17-23(28)22(15-19-7-5-4-6-8-19)26-24(29)13-14-25(30)31/h4-12,18,22-23,28H,13-17H2,1-3H3,(H,26,29)(H,30,31)/t22-,23+/m0/s1

Standard InChI Key:  QABDDUUDPMRFGG-XZOQPEGZSA-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: 506.62

Molecular Weight (Monoisotopic): 506.2087

AlogP: 2.30

#Rotatable Bonds: 14

Polar Surface Area: 133.24

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 2.40

CX LogD: -0.78

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.42

References

1. Subbaiah MAM, Meanwell NA, Kadow JF..  (2017)  Design strategies in the prodrugs of HIV-1 protease inhibitors to improve the pharmaceutical properties.,  139  [PMID:28865281] [10.1016/j.ejmech.2017.07.044]

Source

Source(1):

• Scientific Literature