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ID: ALA38513
Max Phase: Preclinical
Molecular Formula: C32H36ClN3O4S
Molecular Weight: 594.18
Molecule Type: Small molecule
Associated Items:
ID: ALA38513
Max Phase: Preclinical
Molecular Formula: C32H36ClN3O4S
Molecular Weight: 594.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C32H36ClN3O4S/c1-31(2,3)41-30-26-16-25(39-19-24-8-6-7-15-34-24)13-14-27(26)36(18-22-9-11-23(33)12-10-22)28(30)17-32(4,5)21-35-40-20-29(37)38/h6-16,21H,17-20H2,1-5H3,(H,37,38)/b35-21+
Standard InChI Key: AGNDBGHZXDFOKQ-XICOUIIWSA-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: 594.18 | Molecular Weight (Monoisotopic): 593.2115 | AlogP: 7.86 | #Rotatable Bonds: 12 |
Polar Surface Area: 85.94 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 4.13 | CX Basic pKa: 3.61 | CX LogP: 6.42 | CX LogD: 3.82 |
Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.10 | Np Likeness Score: -0.91 |
1. Woods KW, Brooks CD, Maki RG, Rodriques KE, Bouska JB, Young P, Bell RL, Carter GW. (1996) O-alkylcarboxylate oxime and N-hydroxyurea analogs of substituted indole leukotriene biosynthesis inhibitors, 6 (13): [10.1016/S0960-894X(96)00271-5] |
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