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ID: ALA3343670
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
Standard InChI: InChI=1S/C18H17N3O2.ClH/c19-17(20)21-16(22)11-6-7-13-12-4-1-2-5-14(12)18(15(13)10-11)8-3-9-23-18;/h1-2,4-7,10H,3,8-9H2,(H4,19,20,21,22);1H
Standard InChI Key: VZIRLMPZNVYXDY-UHFFFAOYSA-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: 307.35Molecular Weight (Monoisotopic): 307.1321AlogP: 2.13#Rotatable Bonds: 1Polar Surface Area: 90.70Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.42CX LogP: 1.68CX LogD: 1.37Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.62Np Likeness Score: 0.09
References 1. Moritomo A, Yamada H, Matsuzawa-Nomura T, Watanabe T, Itahana H, Oku M, Akuzawa S, Okada M.. (2014) Synthesis and pharmacological evaluation of optically pure, novel carbonyl guanidine derivatives as dual 5-HT2B and 5-HT7 receptor antagonists., 22 (21): [PMID:25281269 ] [10.1016/j.bmc.2014.09.005 ]
