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ID: ALA2228721
Max Phase: Preclinical
Molecular Formula: C18H17N5O2
Molecular Weight: 335.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)N/N=C/c2ccccn2)c(=O)c2ccc(C)nc21
Standard InChI: InChI=1S/C18H17N5O2/c1-3-23-11-15(16(24)14-8-7-12(2)21-17(14)23)18(25)22-20-10-13-6-4-5-9-19-13/h4-11H,3H2,1-2H3,(H,22,25)/b20-10+
Standard InChI Key: OYPBLXKAVPGSOK-KEBDBYFISA-N
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: 335.37 | Molecular Weight (Monoisotopic): 335.1382 | AlogP: 1.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 4.73 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.98 |
References
| 1. Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM.. (2010) Synthesis of nalidixic acid based hydrazones as novel pesticides., 58 (5): [PMID:20131903] [10.1021/jf904144e] |
