| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473530
Max Phase: Preclinical
Molecular Formula: C36H56O6
Molecular Weight: 584.84
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(Human)
Hypoxia-inducible factor prolyl hydroxylase 45 Activities
Molecule Features
| 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 |
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: 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: 0 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: 2.69 |
References
| 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] |
Source
Source(1):