ID: ALA3319284
Chembl Id: CHEMBL3319284
PubChem CID: 118709475
Max Phase: Preclinical
Molecular Formula: C9H9ClN2O3
Molecular Weight: 228.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1
Standard InChI: InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)8(9(11)13)5-12(14)15/h1-4,8H,5H2,(H2,11,13)
Standard InChI Key: CSNTXEVBSHRBRQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 228.63 | Molecular Weight (Monoisotopic): 228.0302 | AlogP: 1.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.42 | CX Basic pKa: ┄ | CX LogP: 1.22 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: -1.02 |
| 1. Csuk R, Heller L, Siewert B, Gutnov A, Seidelmann O, Wendisch V.. (2014) β-Nitro substituted carboxylic acids and their cytotoxicity., 24 (16): [PMID:25001484] [10.1016/j.bmcl.2014.06.021] |
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