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ID: ALA1482038
Max Phase: Preclinical
Molecular Formula: C9H9Cl4N3O
Molecular Weight: 317.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl
Standard InChI: InChI=1S/C9H9Cl4N3O/c10-1-2-14-9(17)16-15-8-6(12)3-5(11)4-7(8)13/h3-4,15H,1-2H2,(H2,14,16,17)
Standard InChI Key: QEYVWEOQYDUBQN-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: 317.00 | Molecular Weight (Monoisotopic): 314.9500 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
