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ID: ALA2138480
Max Phase: Preclinical
Molecular Formula: C17H14Cl2N2O
Molecular Weight: 333.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1c[nH]c(C(O)c2cc(Cl)cc(Cl)c2)n1
Standard InChI: InChI=1S/C17H14Cl2N2O/c1-10-4-2-3-5-14(10)15-9-20-17(21-15)16(22)11-6-12(18)8-13(19)7-11/h2-9,16,22H,1H3,(H,20,21)
Standard InChI Key: WERWTOVBVAURKY-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: 333.22 | Molecular Weight (Monoisotopic): 332.0483 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 4.72 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.78 |
References
| 1. PubChem BioAssay data set, |
