ID: ALA2086790
Chembl Id: CHEMBL2086790
Cas Number: 188480-50-4
PubChem CID: 70684757
Max Phase: Preclinical
Molecular Formula: C18H18N2O4S
Molecular Weight: 358.42
Molecule Type: Small molecule
Associated Items:
Synonyms: SCH-53870 | 188480-50-4|SCH-53870|4-(Hydroxyamino)-N-(2-(naphthalen-2-yloxy)ethyl)benzenesulfonamide|Benzenesulfonamide, 4-(hydroxyamino)-N-[2-(2-naphthalenyloxy)ethyl]-|CHEMBL2086790|4-(Hydroxyamino)-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide|4-(hydroxyamino)-N-[2-(naphthalen-2-yloxy)ethyl]benzene-1-sulfonamide|SCHEMBL23613609|BDBM50601391|AKOS025117582|AS-72336
Canonical SMILES: O=S(=O)(NCCOc1ccc2ccccc2c1)c1ccc(NO)cc1
Standard InChI: InChI=1S/C18H18N2O4S/c21-20-16-6-9-18(10-7-16)25(22,23)19-11-12-24-17-8-5-14-3-1-2-4-15(14)13-17/h1-10,13,19-21H,11-12H2
Standard InChI Key: WPPIAVCIUZNQCQ-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 |
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| Molecular Weight: 358.42 | Molecular Weight (Monoisotopic): 358.0987 | AlogP: 3.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.68 | CX Basic pKa: 3.48 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.91 |
| 1. Wang W, Fang G, Rudolph J.. (2012) Ras inhibition via direct Ras binding--is there a path forward?, 22 (18): [PMID:22902659] [10.1016/j.bmcl.2012.07.082] |
| 2. Korzeniecki C, Priefer R.. (2021) Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway., 211 [PMID:33228976] [10.1016/j.ejmech.2020.113006] |
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