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SID14740699
ID: ALA1422634
Chembl Id: CHEMBL1422634
PubChem CID: 1568281
Max Phase: Preclinical
Molecular Formula: C13H18ClNO
Molecular Weight: 239.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCC(=O)Nc1c(C)cc(C)cc1Cl
Standard InChI: InChI=1S/C13H18ClNO/c1-4-5-6-12(16)15-13-10(3)7-9(2)8-11(13)14/h7-8H,4-6H2,1-3H3,(H,15,16)
Standard InChI Key: AQUKDMWAWDJVSM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
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 |
|---|
Calculated Properties
| Molecular Weight: 239.75 | Molecular Weight (Monoisotopic): 239.1077 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.03 | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
