ID: ALA2285965
Max Phase: Preclinical
Molecular Formula: C22H21BrN2O4
Molecular Weight: 457.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(Br)cc2)nn1C
Standard InChI: InChI=1S/C22H21BrN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+
Standard InChI Key: KLCCSPDGLWPZMC-XMHGGMMESA-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: 457.32 | Molecular Weight (Monoisotopic): 456.0685 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.27 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -0.51 |
| 1. Li M, Liu CL, Li L, Yang H, Li ZN, Zhang H, Li ZM.. (2010) Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles., 66 (1): [PMID:19760633] [10.1002/ps.1837] |
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