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ID: ALA1728917
Max Phase: Preclinical
Molecular Formula: C15H13BrN2OS
Molecular Weight: 349.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1
Standard InChI: InChI=1S/C15H13BrN2OS/c1-2-7-18-14(13-8-10(16)9-20-13)17-12-6-4-3-5-11(12)15(18)19/h2-6,8-9,14,17H,1,7H2
Standard InChI Key: WKTPXGLSHXJWHA-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: 349.25 | Molecular Weight (Monoisotopic): 347.9932 | AlogP: 4.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
