ID: ALA5283342
Chembl Id: CHEMBL5283342
Max Phase: Preclinical
Molecular Formula: C17H32O2
Molecular Weight: 268.44
Associated Items:
Canonical SMILES: CC(C)CCCC/C=C\CCCCCCCC(=O)O
Standard InChI: InChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h4,6,16H,3,5,7-15H2,1-2H3,(H,18,19)/b6-4-
Standard InChI Key: CDQFEMZFLZBHOU-XQRVVYSFSA-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: | 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: 268.44 | Molecular Weight (Monoisotopic): 268.2402 | AlogP: 5.57 | #Rotatable Bonds: 13 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.99 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 3.80 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 1.07 |
| 1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
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