ID: ALA3775744
Chembl Id: CHEMBL3775744
PubChem CID: 127030508
Max Phase: Preclinical
Molecular Formula: C17H12N2O4
Molecular Weight: 308.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1O
Standard InChI: InChI=1S/C17H12N2O4/c20-15-9-5-4-8-13(15)16(21)11-10-14-17(18-23-19(14)22)12-6-2-1-3-7-12/h1-11,20H/b11-10+
Standard InChI Key: YYFSBJQYJSJBTG-ZHACJKMWSA-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: 308.29 | Molecular Weight (Monoisotopic): 308.0797 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.27 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.43 | CX Basic pKa: ┄ | CX LogP: 2.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.20 |
| 1. Cabrera M, Mastandrea I, Otero G, Cerecetto H, González M.. (2016) In vivo phase II-enzymes inducers, as potential chemopreventive agents, based on the chalcone and furoxan skeletons., 24 (8): [PMID:26970663] [10.1016/j.bmc.2016.02.041] |
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