ID: ALA2426456

Max Phase: Preclinical

Molecular Formula: C34H48N2O8S

Molecular Weight: 644.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC(C)(C)C[C@@H]3O[C@H]4OCC[C@H]4[C@@H]32)cc1

Standard InChI:  InChI=1S/C34H48N2O8S/c1-22(2)20-36(45(39,40)25-13-11-24(41-5)12-14-25)21-28(37)27(17-23-9-7-6-8-10-23)35-33(38)44-30-19-34(3,4)18-29-31(30)26-15-16-42-32(26)43-29/h6-14,22,26-32,37H,15-21H2,1-5H3,(H,35,38)/t26-,27-,28+,29-,30+,31-,32+/m0/s1

Standard InChI Key:  DSIZTJKHNCNJNW-KTKZCLBLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 644.83

Molecular Weight (Monoisotopic): 644.3131

AlogP: 4.61

#Rotatable Bonds: 12

Polar Surface Area: 123.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.34

Np Likeness Score: 0.29

References

1. Ghosh AK, Parham GL, Martyr CD, Nyalapatla PR, Osswald HL, Agniswamy J, Wang YF, Amano M, Weber IT, Mitsuya H..  (2013)  Highly potent HIV-1 protease inhibitors with novel tricyclic P2 ligands: design, synthesis, and protein-ligand X-ray studies.,  56  (17): [PMID:23947685] [10.1021/jm400768f]

Source

Source(1):

• Scientific Literature