ID: ALA4585893

Max Phase: Preclinical

Molecular Formula: C49H82N2O6

Molecular Weight: 795.20

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C49H82N2O6/c1-9-10-17-21-42(55)57-39-25-26-46(6)37(45(39,4)5)24-27-48(8)38(46)23-22-35-36-33-44(2,3)28-30-49(36,31-29-47(35,48)7)43(56)50-32-19-16-14-12-11-13-15-18-20-40(52)51-34-41(53)54/h22,36-39H,9-21,23-34H2,1-8H3,(H,50,56)(H,51,52)(H,53,54)/t36-,37-,38+,39-,46-,47+,48+,49-/m0/s1

Standard InChI Key:  RKTWNQQLYUTMLO-UOFCQELBSA-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: 795.20

Molecular Weight (Monoisotopic): 794.6173

AlogP: 11.11

#Rotatable Bonds: 19

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.05

CX Basic pKa: 0.75

CX LogP: 10.50

CX LogD: 7.37

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: 1.72

References

1. Medina-O'Donnell M, Rivas F, Reyes-Zurita FJ, Cano-Muñoz M, Martinez A, Lupiañez JA, Parra A..  (2019)  Oleanolic Acid Derivatives as Potential Inhibitors of HIV-1 Protease.,  82  (10): [PMID:31617361] [10.1021/acs.jnatprod.9b00649]

Source

Source(1):

• Scientific Literature