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SID99360890
ID: ALA1888076
Chembl Id: CHEMBL1888076
Cas Number: 71555-28-7
PubChem CID: 3005684
Max Phase: Preclinical
Molecular Formula: C13H18N4S
Molecular Weight: 262.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=NNC(=S)N1CCCCC1)c1ccccn1
Standard InChI: InChI=1S/C13H18N4S/c1-11(12-7-3-4-8-14-12)15-16-13(18)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,18)
Standard InChI Key: JLQJXIRORURHRB-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: 262.38 | Molecular Weight (Monoisotopic): 262.1252 | AlogP: 2.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.79 | CX Basic pKa: 2.88 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
