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ID: ALA36331
Max Phase: Preclinical
Molecular Formula: C30H34ClN3O4S2
Molecular Weight: 600.21
Molecule Type: Small molecule
Associated Items:
ID: ALA36331
Max Phase: Preclinical
Molecular Formula: C30H34ClN3O4S2
Molecular Weight: 600.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(/C=N/OCC(=O)O)Cc1c(SC(C)(C)C)c2cc(OCc3cscn3)ccc2n1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C30H34ClN3O4S2/c1-29(2,3)40-28-24-12-23(37-15-22-17-39-19-32-22)10-11-25(24)34(14-20-6-8-21(31)9-7-20)26(28)13-30(4,5)18-33-38-16-27(35)36/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)/b33-18+
Standard InChI Key: MTOJXLORSZWYNQ-DPNNOFEESA-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: 600.21 | Molecular Weight (Monoisotopic): 599.1679 | AlogP: 7.92 | #Rotatable Bonds: 12 |
Polar Surface Area: 85.94 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.88 | CX Basic pKa: 3.12 | CX LogP: 6.48 | CX LogD: 3.69 |
Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.10 | Np Likeness Score: -1.01 |
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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