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ID: ALA3103225
Max Phase: Preclinical
Molecular Formula: C13H14N4O3
Molecular Weight: 274.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=N/NC(=O)c2cc(C)n[nH]2)c1O
Standard InChI: InChI=1S/C13H14N4O3/c1-8-6-10(16-15-8)13(19)17-14-7-9-4-3-5-11(20-2)12(9)18/h3-7,18H,1-2H3,(H,15,16)(H,17,19)/b14-7+
Standard InChI Key: KQOOOOLBGCVJQD-VGOFMYFVSA-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: 274.28 | Molecular Weight (Monoisotopic): 274.1066 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 2.46 | CX LogP: 0.86 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.83 |
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] |
