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ID: ALA2140561
Max Phase: Preclinical
Molecular Formula: C16H18N6O3
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=NN(CC(=O)NNc1ccccc1)CC(=O)NNc1ccccc1
Standard InChI: InChI=1S/C16H18N6O3/c23-15(19-17-13-7-3-1-4-8-13)11-22(21-25)12-16(24)20-18-14-9-5-2-6-10-14/h1-10,17-18H,11-12H2,(H,19,23)(H,20,24)
Standard InChI Key: GMCWBXDBYUUHBM-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: 342.36 | Molecular Weight (Monoisotopic): 342.1440 | AlogP: 1.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 2.69 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
