The store will not work correctly when cookies are disabled.
ID: ALA1735272
Max Phase: Preclinical
Molecular Formula: C13H11ClN2O
Molecular Weight: 246.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
Standard InChI: InChI=1S/C13H11ClN2O/c14-11-3-1-9(2-4-11)7-10(8-15)13(17)16-12-5-6-12/h1-4,7,12H,5-6H2,(H,16,17)/b10-7+
Standard InChI Key: XWTOKZBIZKXAFY-JXMROGBWSA-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 |
|---|
Properties
| Molecular Weight: 246.70 | Molecular Weight (Monoisotopic): 246.0560 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
