ID: ALA4586167

Max Phase: Preclinical

Molecular Formula: C31H44N2O8S

Molecular Weight: 604.77

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26+,27+,28-,29+,30-/m1/s1

Standard InChI Key:  QJTBJHOQMPDSSA-NORYVHHUSA-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: 604.77

Molecular Weight (Monoisotopic): 604.2818

AlogP: 3.63

#Rotatable Bonds: 14

Polar Surface Area: 134.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.56

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: 0.19

References

1. Rusere LN, Lockbaum GJ, Lee SK, Henes M, Kosovrasti K, Spielvogel E, Nalivaika EA, Swanstrom R, Yilmaz NK, Schiffer CA, Ali A..  (2019)  HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.,  62  (17): [PMID:31386368] [10.1021/acs.jmedchem.9b00838]

Source

Source(1):

• Scientific Literature