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ID: ALA517685
Max Phase: Preclinical
Molecular Formula: C24H32N2O5S2
Molecular Weight: 492.66
Molecule Type: Small molecule
Associated Items:
ID: ALA517685
Max Phase: Preclinical
Molecular Formula: C24H32N2O5S2
Molecular Weight: 492.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C24H32N2O5S2/c1-4-5-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(2)3)18-8-10-19(11-9-18)22(27)26-12-6-7-13-26/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,25,28)
Standard InChI Key: JAVKHUMSFXERNK-UHFFFAOYSA-N
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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: 492.66 | Molecular Weight (Monoisotopic): 492.1753 | AlogP: 5.06 | #Rotatable Bonds: 9 |
Polar Surface Area: 92.78 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 4.61 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 4.69 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.79 |
1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M.. (2008) Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships., 16 (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066] |
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