ID: ALA470466
Chembl Id: CHEMBL470466
PubChem CID: 9981931
Max Phase: Preclinical
Molecular Formula: C31H44O3
Molecular Weight: 464.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CC(O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C/C#CC(=O)O
Standard InChI: InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,25-23+,28-26+
Standard InChI Key: ACNZSZPAYNDIRJ-OYABAQPGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 464.69 | Molecular Weight (Monoisotopic): 464.3290 | AlogP: 7.37 | #Rotatable Bonds: 19 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.21 | CX Basic pKa: ┄ | CX LogP: 9.64 | CX LogD: 6.19 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.12 | Np Likeness Score: 2.09 |
| 1. Li HY, Matsunaga S, Fusetani N.. (1994) Corticatic acids A-C, antifungal acetylenic acids from the marine sponge, Petrosia corticata., 57 (10): [PMID:7807132] [10.1021/np50112a022] |
Source(1):
