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SID49674179
ID: ALA1325346
Chembl Id: CHEMBL1325346
PubChem CID: 16236791
Max Phase: Preclinical
Molecular Formula: C12H18ClN3
Molecular Weight: 203.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cl.c1ccc(NNC2=NCCCCC2)cc1
Standard InChI: InChI=1S/C12H17N3.ClH/c1-3-7-11(8-4-1)14-15-12-9-5-2-6-10-13-12;/h1,3-4,7-8,14H,2,5-6,9-10H2,(H,13,15);1H
Standard InChI Key: XNTYAZWOQCPJPG-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: 203.29 | Molecular Weight (Monoisotopic): 203.1422 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.42 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.46 | CX LogP: 2.55 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
