ID: ALA1256684
Chembl Id: CHEMBL1256684
PubChem CID: 1713879
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
Standard InChI: InChI=1S/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h1-6,9-10,12-13H,7H2,(H,20,21)/t9-,10+,12-,13+
Standard InChI Key: NIGPPPVPMJYXFY-NIFPGPBJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 1.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 1.36 | CX LogD: -1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -0.52 |
| 1. Chen B, Dodge ME, Tang W, Lu J, Ma Z, Fan CW, Wei S, Hao W, Kilgore J, Williams NS, Roth MG, Amatruda JF, Chen C, Lum L.. (2009) Small molecule-mediated disruption of Wnt-dependent signaling in tissue regeneration and cancer., 5 (2): [PMID:19125156] [10.1038/nchembio.137] |
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