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ID: ALA3210399
Max Phase: Preclinical
Molecular Formula: C12H15N3O
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C1\CCCc2nnc3c(c21)CCCC3
Standard InChI: InChI=1S/C12H15N3O/c16-15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-14-10/h16H,1-7H2/b15-11+
Standard InChI Key: TVZHVEVFGFUYLP-RVDMUPIBSA-N
Associated Targets(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: 217.27 | Molecular Weight (Monoisotopic): 217.1215 | AlogP: 1.87 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 3.20 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: -0.33 |
References
| 1. PubChem BioAssay data set, |
