ID: ALA3799689
Chembl Id: CHEMBL3799689
PubChem CID: 87502764
Max Phase: Preclinical
Molecular Formula: C9H9NO4
Molecular Weight: 195.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)/C(Cc1cccc(O)c1)=N\O
Standard InChI: InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)5-8(10-14)9(12)13/h1-4,11,14H,5H2,(H,12,13)/b10-8-
Standard InChI Key: MUJYSSCHMVHLGC-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: 195.17 | Molecular Weight (Monoisotopic): 195.0532 | AlogP: 0.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.12 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.39 | CX Basic pKa: ┄ | CX LogP: 1.61 | CX LogD: -1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.38 | Np Likeness Score: 0.72 |
| 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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