ID: ALA5278603

Max Phase: Preclinical

Molecular Formula: C37H54N4O10S

Molecular Weight: 746.92

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)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc1

Standard InChI:  InChI=1S/C37H54N4O10S/c1-23(2)20-41(52(46,47)27-15-13-26(14-16-27)38-33(43)32(24(3)4)40-36(45)51-37(5,6)7)21-30(42)29(19-25-11-9-8-10-12-25)39-35(44)50-31-22-49-34-28(31)17-18-48-34/h8-16,23-24,28-32,34,42H,17-22H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)/t28-,29-,30+,31-,32+,34+/m0/s1

Standard InChI Key:  VMFIISLXRCBSPO-BAUSPJNCSA-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: 746.92

Molecular Weight (Monoisotopic): 746.3561

AlogP: 4.28

#Rotatable Bonds: 15

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: 12.35

CX Basic pKa:

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: -0.29

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