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N-[2-(4-Hydroxyphenyl)-2-oxoethyl]hexanamide
ID: ALA1811994
Chembl Id: CHEMBL1811994
PubChem CID: 53360344
Max Phase: Preclinical
Molecular Formula: C14H19NO3
Molecular Weight: 249.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCC(=O)NCC(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C14H19NO3/c1-2-3-4-5-14(18)15-10-13(17)11-6-8-12(16)9-7-11/h6-9,16H,2-5,10H2,1H3,(H,15,18)
Standard InChI Key: ZEVRIGOUYMJMLE-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: Yes | 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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 249.31 | Molecular Weight (Monoisotopic): 249.1365 | AlogP: 2.27 | #Rotatable Bonds: 7 |
Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.73 | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 1.99 |
Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: -0.11 |
References
1. Zander W, Mohr KI, Gerth K, Jansen R, Müller R.. (2011) p-hydroxyacetophenone amides from Cystobacter ferrugineus, strain Cb G35., 74 (6): [PMID:21591808] [10.1021/np1006789] |