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SID49734059
ID: ALA1714303
Chembl Id: CHEMBL1714303
Cas Number: 484019-27-4
PubChem CID: 1134668
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O3S
Molecular Weight: 367.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCCC1
Standard InChI: InChI=1S/C16H18ClN3O3S/c17-12-4-6-13(7-5-12)22-10-14-18-19-16(23-14)24-11-15(21)20-8-2-1-3-9-20/h4-7H,1-3,8-11H2
Standard InChI Key: MLGPXEADJLQQRK-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: 367.86 | Molecular Weight (Monoisotopic): 367.0757 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.35 |
References
| 1. PubChem BioAssay data set, |
