ID: ALA4583484

Max Phase: Preclinical

Molecular Formula: C50H84N2O6

Molecular Weight: 809.23

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C50H84N2O6/c1-11-20-41(54)58-39-25-26-47(8)37(46(39,6)7)24-27-49(10)38(47)23-22-35-36-33-45(4,5)28-30-50(36,31-29-48(35,49)9)44(57)51-32-19-17-15-13-12-14-16-18-21-40(53)52-42(34(2)3)43(55)56/h22,34,36-39,42H,11-21,23-33H2,1-10H3,(H,51,57)(H,52,53)(H,55,56)/t36-,37-,38+,39-,42-,47-,48+,49+,50-/m0/s1

Standard InChI Key:  PTBAZWDNJXEWIZ-ODLJRUCYSA-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: 809.23

Molecular Weight (Monoisotopic): 808.6329

AlogP: 11.35

#Rotatable Bonds: 18

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: 4.21

CX Basic pKa: 0.75

CX LogP: 11.06

CX LogD: 8.03

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 1.69

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