ID: ALA3262083
Chembl Id: CHEMBL3262083
PubChem CID: 90656663
Max Phase: Preclinical
Molecular Formula: C24H21N3O4S
Molecular Weight: 447.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc(N)cc3C2=O)c1
Standard InChI: InChI=1S/C24H21N3O4S/c1-14-10-15(2)12-17(11-14)26-21-22(27-32(30,31)18-6-4-3-5-7-18)23(28)19-9-8-16(25)13-20(19)24(21)29/h3-13,26-27H,25H2,1-2H3
Standard InChI Key: XCFGAHYRVDBNGI-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: 447.52 | Molecular Weight (Monoisotopic): 447.1253 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: 1.85 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.71 |
| 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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