Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1277002
Max Phase: Preclinical
Molecular Formula: C20H28N2O4S2
Molecular Weight: 424.59
Molecule Type: Small molecule
Associated Items:
ID: ALA1277002
Max Phase: Preclinical
Molecular Formula: C20H28N2O4S2
Molecular Weight: 424.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16+
Standard InChI Key: ZESUARCHWPARIF-IYBDPMFKSA-N
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: 424.59 | Molecular Weight (Monoisotopic): 424.1490 | AlogP: 2.66 | #Rotatable Bonds: 9 |
Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.95 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.81 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
1. Grove SJ, Jamieson C, Maclean JK, Morrow JA, Rankovic Z.. (2010) Positive allosteric modulators of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor., 53 (20): [PMID:20839777] [10.1021/jm1000419] |
Source(1):