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ID: ALA1979932
Max Phase: Preclinical
Molecular Formula: C15H15ClN2S
Molecular Weight: 290.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2ccc(Cl)cn2c1Cc1ccsc1
Standard InChI: InChI=1S/C15H15ClN2S/c1-2-3-13-14(8-11-6-7-19-10-11)18-9-12(16)4-5-15(18)17-13/h4-7,9-10H,2-3,8H2,1H3
Standard InChI Key: WAPNYVXXGZTVLQ-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: 290.82 | Molecular Weight (Monoisotopic): 290.0644 | AlogP: 4.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.22 | CX LogP: 4.28 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
