ID: ALA5281851

Max Phase: Preclinical

Molecular Formula: C34H48N4O10S

Molecular Weight: 704.84

Representations

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C34H48N4O10S/c1-22(2)19-38(49(43,44)25-13-11-24(12-14-25)36-30(40)18-35-32(41)48-34(3,4)5)20-28(39)27(17-23-9-7-6-8-10-23)37-33(42)47-29-21-46-31-26(29)15-16-45-31/h6-14,22,26-29,31,39H,15-21H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t26-,27-,28+,29-,31+/m0/s1

Standard InChI Key:  SCVXZOOPDYIXHB-SQQOACJHSA-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: 704.84

Molecular Weight (Monoisotopic): 704.3091

AlogP: 3.26

#Rotatable Bonds: 14

Polar Surface Area: 181.83

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.23

Np Likeness Score: -0.39

References

1. Ghosh AK, Shahabi D, Kipfmiller M, Ghosh AK, Johnson M, Wang YF, Agniswamy J, Amano M, Weber IT, Mitsuya H..  (2023)  Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.,  83  [PMID:36738797] [10.1016/j.bmcl.2023.129168]

Source

Source(1):

• Scientific Literature