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SID24815650
ID: ALA1411252
Chembl Id: CHEMBL1411252
Cas Number: 872704-01-3
PubChem CID: 7207184
Max Phase: Preclinical
Molecular Formula: C18H17N3O2S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1ccc(-c2ccco2)nn1)NCCc1ccccc1
Standard InChI: InChI=1S/C18H17N3O2S/c22-17(19-11-10-14-5-2-1-3-6-14)13-24-18-9-8-15(20-21-18)16-7-4-12-23-16/h1-9,12H,10-11,13H2,(H,19,22)
Standard InChI Key: VHRPIOPOPUMOHY-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: 339.42 | Molecular Weight (Monoisotopic): 339.1041 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.40 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
