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ID: ALA1504742
Max Phase: Preclinical
Molecular Formula: C12H7ClN2
Molecular Weight: 214.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2ccccc2)cnc1Cl
Standard InChI: InChI=1S/C12H7ClN2/c13-12-10(7-14)6-11(8-15-12)9-4-2-1-3-5-9/h1-6,8H
Standard InChI Key: DBOYDCQWVLJOJG-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 |
|---|
Properties
| Molecular Weight: 214.66 | Molecular Weight (Monoisotopic): 214.0298 | AlogP: 3.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
