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ID: ALA1734041
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O2
Molecular Weight: 339.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
Standard InChI: InChI=1S/C18H14ClN3O2/c1-2-7-20-17(23)11-3-5-14-15(9-11)21-22-16-6-4-13(19)8-12(16)10-24-18(14)22/h2-6,8-9H,1,7,10H2,(H,20,23)
Standard InChI Key: YBFRWBCXSODXBV-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: 339.78 | Molecular Weight (Monoisotopic): 339.0775 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
