| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283864
Max Phase: Preclinical
Molecular Formula: C16H30O2
Molecular Weight: 254.41
Associated Items:
Representations
Canonical SMILES: CC(C)CCC/C=C\CCCCCCCC(=O)O
Standard InChI: InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18)/b7-5-
Standard InChI Key: YRYADTKRRRPFOA-ALCCZGGFSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
Molecule Features
| 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 |
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: 254.41 | Molecular Weight (Monoisotopic): 254.2246 | AlogP: 5.18 | #Rotatable Bonds: 12 |
| 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: 5.74 | CX LogD: 3.36 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: 1.20 |
References
| 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] |
Source
Source(1):