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ID: ALA2270633
Max Phase: Preclinical
Molecular Formula: C11H13ClN4O2
Molecular Weight: 268.70
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-
Standard InChI Key: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 268.70Molecular Weight (Monoisotopic): 268.0727AlogP: 1.61#Rotatable Bonds: 3Polar Surface Area: 71.30Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.90CX LogP: 1.41CX LogD: 1.41Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.51Np Likeness Score: -1.03
References 1. Tomizawa M, Lee DL, Casida JE.. (2000) Neonicotinoid insecticides: molecular features conferring selectivity for insect versus mammalian nicotinic receptors., 48 (12): [PMID:11312774 ] [10.1021/jf000873c ]
