ID: ALA3797778
Chembl Id: CHEMBL3797778
Cas Number: 3682-17-5
PubChem CID: 6416112
Max Phase: Preclinical
Molecular Formula: C9H9NO3
Molecular Weight: 179.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)/C(Cc1ccccc1)=N\O
Standard InChI: InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8-
Standard InChI Key: PNTMGOUAICFJQK-NTMALXAHSA-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: 179.17 | Molecular Weight (Monoisotopic): 179.0582 | AlogP: 1.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.89 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: -1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.42 | Np Likeness Score: 0.37 |
| 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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