ID: ALA3797935
Chembl Id: CHEMBL3797935
PubChem CID: 127046271
Max Phase: Preclinical
Molecular Formula: C10H8N2O3
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(C/C(=N/O)C(=O)O)cc1
Standard InChI: InChI=1S/C10H8N2O3/c11-6-8-3-1-7(2-4-8)5-9(12-15)10(13)14/h1-4,15H,5H2,(H,13,14)/b12-9-
Standard InChI Key: KFLUGOTXZLOJRY-XFXZXTDPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 204.19 | Molecular Weight (Monoisotopic): 204.0535 | AlogP: 1.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.68 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.66 | CX Basic pKa: ┄ | CX LogP: 1.77 | CX LogD: -1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.44 | Np Likeness Score: -0.30 |
| 1. Korwar S, Morris BL, Parikh HI, Coover RA, Doughty TW, Love IM, Hilbert BJ, Royer WE, Kellogg GE, Grossman SR, Ellis KC.. (2016) Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP)., 24 (12): [PMID:27156192] [10.1016/j.bmc.2016.04.037] |
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