ID: ALA166346
Chembl Id: CHEMBL166346
PubChem CID: 14027798
Max Phase: Preclinical
Molecular Formula: C12H13N3O
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NNC(=O)Cc1cccc(-n2cccc2)c1
Standard InChI: InChI=1S/C12H13N3O/c13-14-12(16)9-10-4-3-5-11(8-10)15-6-1-2-7-15/h1-8H,9,13H2,(H,14,16)
Standard InChI Key: CXENFCOXZDPSEA-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: 215.26 | Molecular Weight (Monoisotopic): 215.1059 | AlogP: 1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.08 | CX Basic pKa: 3.11 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: -1.93 |
| 1. Artico M, Corelli F, Massa S, Stefancich G, Avigliano L, Befani O, Marcozzi G, Sabatini S, Mondovi B.. (1988) Inhibition of copper-dependent amine oxidases by some hydrazides of pyrrol-1-ylbenzoic and pyrrol-1-ylphenylacetic acids., 31 (4): [PMID:3127589] [10.1021/jm00399a021] |
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