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ID: ALA34634
Max Phase: Preclinical
Molecular Formula: C23H38O3
Molecular Weight: 362.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)CCCCCCCCCCCCc1cccc(O)c1C(=O)O
Standard InChI: InChI=1S/C23H38O3/c1-3-19(2)15-12-10-8-6-4-5-7-9-11-13-16-20-17-14-18-21(24)22(20)23(25)26/h14,17-19,24H,3-13,15-16H2,1-2H3,(H,25,26)
Standard InChI Key: HTRXHLGQLRRIRG-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
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: 362.55 | Molecular Weight (Monoisotopic): 362.2821 | AlogP: 6.97 | #Rotatable Bonds: 15 |
| 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: 2.64 | CX Basic pKa: | CX LogP: 9.00 | CX LogD: 5.50 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 0.77 |
References
| 1. Hird NW, Milner PH. (1994) Synthesis and -lactamase inhibition of anacardic acids and their analogues, 4 (12): [10.1016/S0960-894X(01)80506-0] |
