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ID: ALA3103222
Max Phase: Preclinical
Molecular Formula: C16H14N4O2
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1
Standard InChI: InChI=1S/C16H14N4O2/c1-10-8-14(19-18-10)16(22)20-17-9-13-12-5-3-2-4-11(12)6-7-15(13)21/h2-9,21H,1H3,(H,18,19)(H,20,22)/b17-9+
Standard InChI Key: ZOQULRMFSBBJJR-RQZCQDPDSA-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: 294.31 | Molecular Weight (Monoisotopic): 294.1117 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 2.47 | CX LogP: 2.00 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
References
| 1. Chen C, Dolla NK, Casadei G, Bremner JB, Lewis K, Kelso MJ.. (2014) Diarylacylhydrazones: Clostridium-selective antibacterials with activity against stationary-phase cells., 24 (2): [PMID:24360560] [10.1016/j.bmcl.2013.12.015] |
