ID: ALA4586500

Max Phase: Preclinical

Molecular Formula: C48H81NO5

Molecular Weight: 752.18

Molecule Type: Unknown

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C48H81NO5/c1-9-10-11-12-13-14-15-16-19-22-41(52)54-39-26-27-45(6)37(44(39,4)5)25-28-47(8)38(45)24-23-35-36-34-43(2,3)29-31-48(36,32-30-46(35,47)7)42(53)49-33-20-17-18-21-40(50)51/h23,36-39H,9-22,24-34H2,1-8H3,(H,49,53)(H,50,51)/t36-,37-,38+,39-,45-,46+,47+,48-/m0/s1

Standard InChI Key:  AAMZWAWCLRXRBZ-FJZZLOJVSA-N

Associated Targets(non-human)

Protease 2551 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 752.18Molecular Weight (Monoisotopic): 751.6115AlogP: 12.38#Rotatable Bonds: 18
Polar Surface Area: 92.70Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.15CX Basic pKa: 0.75CX LogP: 12.05CX LogD: 8.98
Aromatic Rings: 0Heavy Atoms: 54QED Weighted: 0.08Np Likeness Score: 1.92

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