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ID: ALA407986
Max Phase: Preclinical
Molecular Formula: C19H15N5O
Molecular Weight: 329.36
Molecule Type: Small molecule
Associated Items:
ID: ALA407986
Max Phase: Preclinical
Molecular Formula: C19H15N5O
Molecular Weight: 329.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ccc(/C(=N/O)c3ccccc3)nn2c1-c1ccccc1
Standard InChI: InChI=1S/C19H15N5O/c20-19-18(14-9-5-2-6-10-14)24-16(21-19)12-11-15(22-24)17(23-25)13-7-3-1-4-8-13/h1-12,25H,20H2/b23-17+
Standard InChI Key: WDHJLIWOZVPJAM-HAVVHWLPSA-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: 329.36 | Molecular Weight (Monoisotopic): 329.1277 | AlogP: 3.21 | #Rotatable Bonds: 3 |
Polar Surface Area: 88.80 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.03 | CX Basic pKa: 2.98 | CX LogP: 3.84 | CX LogD: 1.77 |
Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.99 |
1. Hamdouchi C, Sanchez-Martinez C, Gruber J, Del Prado M, Lopez J, Rubio A, Heinz BA.. (2003) Imidazo[1,2-b]pyridazines, novel nucleus with potent and broad spectrum activity against human picornaviruses: design, synthesis, and biological evaluation., 46 (20): [PMID:13678411] [10.1021/jm020583i] |
2. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
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