ID: ALA30870
Chembl Id: CHEMBL30870
PubChem CID: 20757679
Max Phase: Preclinical
Molecular Formula: C18H28O3
Molecular Weight: 292.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCc1cccc(OC)c1C(=O)O
Standard InChI: InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-12-15-13-11-14-16(21-2)17(15)18(19)20/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)
Standard InChI Key: XZYAYMRZTRZSTF-UHFFFAOYSA-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 |
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| Molecular Weight: 292.42 | Molecular Weight (Monoisotopic): 292.2038 | AlogP: 5.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.58 | CX Basic pKa: ┄ | CX LogP: 5.99 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 0.32 |
| 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] |
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