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ID: ALA2136078
Max Phase: Preclinical
Molecular Formula: C19H14BrClN2O
Molecular Weight: 401.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Br)cn2c(Cc3cccc(Cl)c3)c(-c3ccco3)nc12
Standard InChI: InChI=1S/C19H14BrClN2O/c1-12-8-14(20)11-23-16(10-13-4-2-5-15(21)9-13)18(22-19(12)23)17-6-3-7-24-17/h2-9,11H,10H2,1H3
Standard InChI Key: JESMIUAIFXBPCA-UHFFFAOYSA-N
Associated Targets(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: 401.69 | Molecular Weight (Monoisotopic): 399.9978 | AlogP: 5.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
