ID: ALA136511
Chembl Id: CHEMBL136511
PubChem CID: 5329094
Max Phase: Preclinical
Molecular Formula: C16H13BrN4O2S
Molecular Weight: 405.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Standard InChI: InChI=1S/C16H13BrN4O2S/c1-2-24(22,23)21-13-6-7-15-14(9-13)16(19-10-18-15)20-12-5-3-4-11(17)8-12/h2-10,21H,1H2,(H,18,19,20)
Standard InChI Key: XDSBIBMMFWAPMJ-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: 405.28 | Molecular Weight (Monoisotopic): 403.9943 | AlogP: 4.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: 4.28 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.48 |
| 1. Smaill JB, Showalter HD, Zhou H, Bridges AJ, McNamara DJ, Fry DW, Nelson JM, Sherwood V, Vincent PW, Roberts BJ, Elliott WL, Denny WA.. (2001) Tyrosine kinase inhibitors. 18. 6-Substituted 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as soluble, irreversible inhibitors of the epidermal growth factor receptor., 44 (3): [PMID:11462982] [10.1021/jm000372i] |
| 2. La Motta C, Sartini S, Tuccinardi T, Nerini E, Da Settimo F, Martinelli A.. (2009) Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship analysis, and virtual screening studies., 52 (4): [PMID:19170633] [10.1021/jm800829v] |
| 3. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788] |
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