| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590698
Max Phase: Preclinical
Molecular Formula: C48H73NO5
Molecular Weight: 744.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C48H73NO5/c1-43(2)28-30-48(42(53)49-32-18-13-11-9-8-10-12-17-21-40(50)51)31-29-46(6)35(36(48)33-43)22-23-38-45(5)26-25-39(54-41(52)34-19-15-14-16-20-34)44(3,4)37(45)24-27-47(38,46)7/h14-16,19-20,22,36-39H,8-13,17-18,21,23-33H2,1-7H3,(H,49,53)(H,50,51)/t36-,37-,38+,39-,45-,46+,47+,48-/m0/s1
Standard InChI Key: CQZCPAYFTWACCP-FJZZLOJVSA-N
Associated Targets(non-human)
Protease 2551 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 744.11 | Molecular Weight (Monoisotopic): 743.5489 | AlogP: 11.73 | #Rotatable Bonds: 14 |
| 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: 4.95 | CX Basic pKa: 0.75 | CX LogP: 11.62 | CX LogD: 9.21 |
| Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.11 | Np Likeness Score: 1.85 |
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):