ID: ALA4473530
Chembl Id: CHEMBL4473530
PubChem CID: 155536446
Max Phase: Preclinical
Molecular Formula: C36H56O6
Molecular Weight: 584.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23?,24-,25+,26-,28-,33-,34+,35+,36-/m0/s1
Standard InChI Key: YJEJKUQEXFSVCJ-GRABMBFZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 584.84 | Molecular Weight (Monoisotopic): 584.4077 | AlogP: 8.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.16 | CX Basic pKa: ┄ | CX LogP: 8.00 | CX LogD: 2.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: 2.69 |
| 1. Minassi A, Rogati F, Cruz C, Prados ME, Galera N, Jinénez C, Appendino G, Bellido ML, Calzado MA, Caprioglio D, Muñoz E.. (2018) Triterpenoid Hydroxamates as HIF Prolyl Hydrolase Inhibitors., 81 (10): [PMID:30350996] [10.1021/acs.jnatprod.8b00514] |
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