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ID: ALA1422059
Max Phase: Preclinical
Molecular Formula: C17H22N4
Molecular Weight: 282.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2
Standard InChI: InChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2
Standard InChI Key: VPIIZRMCXVWXNW-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 |
|---|
Properties
| Molecular Weight: 282.39 | Molecular Weight (Monoisotopic): 282.1844 | AlogP: 2.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.23 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
