Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4586500
Max Phase: Preclinical
Molecular Formula: C48H81NO5
Molecular Weight: 752.18
Molecule Type: Unknown
Associated Items:
ID: ALA4586500
Max Phase: Preclinical
Molecular Formula: C48H81NO5
Molecular Weight: 752.18
Molecule Type: Unknown
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 752.18 | Molecular Weight (Monoisotopic): 751.6115 | AlogP: 12.38 | #Rotatable Bonds: 18 |
Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 4.15 | CX Basic pKa: 0.75 | CX LogP: 12.05 | CX LogD: 8.98 |
Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.08 | Np Likeness Score: 1.92 |
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] |
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