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SID49680045
ID: ALA1307650
Chembl Id: CHEMBL1307650
PubChem CID: 4518994
Max Phase: Preclinical
Molecular Formula: C17H25ClN4OS
Molecular Weight: 368.93
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: S=C(NCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
Standard InChI: InChI=1S/C17H25ClN4OS/c18-15-2-1-3-16(14-15)21-6-8-22(9-7-21)17(24)19-4-5-20-10-12-23-13-11-20/h1-3,14H,4-13H2,(H,19,24)
Standard InChI Key: ANHZFWMMEHONEN-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: 368.93 | Molecular Weight (Monoisotopic): 368.1438 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.11 | CX LogP: 2.34 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
