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SID14744061
ID: ALA1485648
Chembl Id: CHEMBL1485648
Cas Number: 721908-12-9
PubChem CID: 3717630
Max Phase: Preclinical
Molecular Formula: C13H14ClN3OS
Molecular Weight: 295.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Sc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1
Standard InChI: InChI=1S/C13H14ClN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,16,19)
Standard InChI Key: ZPLHPIFRYAFLHS-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: 295.80 | Molecular Weight (Monoisotopic): 295.0546 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.55 | CX Basic pKa: 1.44 | CX LogP: 2.94 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
