ID: ALA5266228

Max Phase: Preclinical

Molecular Formula: C31H44N4O8S

Molecular Weight: 632.78

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)CN(C)C)cc1

Standard InChI:  InChI=1S/C31H44N4O8S/c1-21(2)17-35(44(39,40)24-12-10-23(11-13-24)32-29(37)19-34(3)4)18-27(36)26(16-22-8-6-5-7-9-22)33-31(38)43-28-20-42-30-25(28)14-15-41-30/h5-13,21,25-28,30,36H,14-20H2,1-4H3,(H,32,37)(H,33,38)/t25-,26-,27+,28-,30+/m0/s1

Standard InChI Key:  VXMORPUQZOMONG-NEOPOEGOSA-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: 632.78

Molecular Weight (Monoisotopic): 632.2880

AlogP: 2.29

#Rotatable Bonds: 14

Polar Surface Area: 146.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 7.10

CX LogP: 2.77

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -0.34

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