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SID24780386
ID: ALA1479434
Chembl Id: CHEMBL1479434
PubChem CID: 773319
Max Phase: Preclinical
Molecular Formula: C14H13ClN2S
Molecular Weight: 276.79
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: S=C(NCc1ccccc1)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H13ClN2S/c15-12-6-8-13(9-7-12)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,16,17,18)
Standard InChI Key: WDGRRSKCZAYKKY-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 |
|---|
Calculated Properties
| Molecular Weight: 276.79 | Molecular Weight (Monoisotopic): 276.0488 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.41 | CX Basic pKa: ┄ | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
