ID: ALA3262075
Chembl Id: CHEMBL3262075
PubChem CID: 90656652
Max Phase: Preclinical
Molecular Formula: C25H17NO4
Molecular Weight: 395.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1cccc(C2=C(NC(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1
Standard InChI: InChI=1S/C25H17NO4/c27-15-17-9-6-10-18(13-17)22-23(26-21(28)14-16-7-2-1-3-8-16)25(30)20-12-5-4-11-19(20)24(22)29/h1-13,15H,14H2,(H,26,28)
Standard InChI Key: OIUKEQUFFGMNTE-UHFFFAOYSA-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: 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: 395.41 | Molecular Weight (Monoisotopic): 395.1158 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.60 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.30 |
| 1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ.. (2014) Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1., 22 (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015] |
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