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ID: ALA4861432
Max Phase: Preclinical
Molecular Formula: C20H19N7O3S
Molecular Weight: 437.49
Molecule Type: Unknown
Associated Items:
ID: ALA4861432
Max Phase: Preclinical
Molecular Formula: C20H19N7O3S
Molecular Weight: 437.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-n2c(SCCn3c([N+](=O)[O-])cnc3C)nnc2-c2cccnc2)cc1
Standard InChI: InChI=1S/C20H19N7O3S/c1-14-22-13-18(27(28)29)25(14)10-11-31-20-24-23-19(15-4-3-9-21-12-15)26(20)16-5-7-17(30-2)8-6-16/h3-9,12-13H,10-11H2,1-2H3
Standard InChI Key: BLHBRCXSAYOYSQ-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 437.49 | Molecular Weight (Monoisotopic): 437.1270 | AlogP: 3.54 | #Rotatable Bonds: 8 |
Polar Surface Area: 113.79 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 2.54 | CX LogD: 2.54 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -2.29 |
1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM.. (2021) Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective., 210 [PMID:33234343] [10.1016/j.ejmech.2020.112994] |
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