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ID: ALA1305644
Max Phase: Preclinical
Molecular Formula: C13H13Cl2NO
Molecular Weight: 270.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(Cl)c(CCCl)c(C)nc12
Standard InChI: InChI=1S/C13H13Cl2NO/c1-8-9(6-7-14)12(15)10-4-3-5-11(17-2)13(10)16-8/h3-5H,6-7H2,1-2H3
Standard InChI Key: SMBVDPXPBHJOGJ-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: 270.16 | Molecular Weight (Monoisotopic): 269.0374 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 22.12 | 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: 2.67 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.67 |
References
| 1. PubChem BioAssay data set, |
