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ID: ALA3632704
Chembl Id: CHEMBL3632704
PubChem CID: 1381629
Max Phase: Preclinical
Molecular Formula: C24H22N2O4S2
Molecular Weight: 466.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C24H22N2O4S2/c1-17-7-11-19(12-8-17)31(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-32(29,30)20-13-9-18(2)10-14-20/h3-16,25-26H,1-2H3
Standard InChI Key: KSXCVCQCFBBFLL-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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Molecular Weight: 466.58 | Molecular Weight (Monoisotopic): 466.1021 | AlogP: 5.06 | #Rotatable Bonds: 6 |
Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.69 | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.78 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.90 |
1. Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW.. (2015) Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators., 103 [PMID:26363505] [10.1016/j.ejmech.2015.08.049] |
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