ID: ALA3262087
Chembl Id: CHEMBL3262087
PubChem CID: 68340445
Max Phase: Preclinical
Molecular Formula: C25H22N2O4S
Molecular Weight: 446.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(NC2=C(N(C)S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
Standard InChI: InChI=1S/C25H22N2O4S/c1-16-13-17(2)15-18(14-16)26-22-23(25(29)21-12-8-7-11-20(21)24(22)28)27(3)32(30,31)19-9-5-4-6-10-19/h4-15,26H,1-3H3
Standard InChI Key: XLJVKTMGPXLBLZ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 446.53 | Molecular Weight (Monoisotopic): 446.1300 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.71 | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.90 |
| 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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