ID: ALA4594190

Max Phase: Preclinical

Molecular Formula: C26H32N6O7S

Molecular Weight: 572.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(N)nc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H32N6O7S/c1-18(2)15-31(40(38,39)21-10-8-20(9-11-21)32(36)37)16-23(33)22(14-19-6-4-3-5-7-19)28-25(34)17-30-13-12-24(27)29-26(30)35/h3-13,18,22-23,33H,14-17H2,1-2H3,(H,28,34)(H2,27,29,35)/t22-,23+/m0/s1

Standard InChI Key:  MZGBHXBISITPMC-XZOQPEGZSA-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: 572.64

Molecular Weight (Monoisotopic): 572.2053

AlogP: 1.17

#Rotatable Bonds: 13

Polar Surface Area: 190.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.13

CX Basic pKa:

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.95

References

1. Zhu M, Ma L, Zhou H, Dong B, Wang Y, Wang Z, Zhou J, Zhang G, Wang J, Liang C, Cen S, Wang Y..  (2020)  Preliminary SAR and biological evaluation of potent HIV-1 protease inhibitors with pyrimidine bases as novel P2 ligands to enhance activity against DRV-resistant HIV-1 variants.,  185  [PMID:31734023] [10.1016/j.ejmech.2019.111866]

Source

Source(1):

• Scientific Literature