ID: ALA498234
Chembl Id: CHEMBL498234
PubChem CID: 10822604
Max Phase: Preclinical
Molecular Formula: C14H16O2
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C/C#C/C=C/C#CCCCC(=O)O
Standard InChI: InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4,7-8H,2,11-13H2,1H3,(H,15,16)/b4-3+,8-7+
Standard InChI Key: IHXAUHSVYVDJQO-DYWGDJMRSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 216.28 | Molecular Weight (Monoisotopic): 216.1150 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 0.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: 1.98 |
| 1. Matsunaga S, Okada Y, Fusetani N, van Soest RW.. (2000) An antimicrobial C(14) acetylenic acid from a marine sponge Oceanapia species., 63 (5): [PMID:10843591] [10.1021/np990577y] |
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