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ID: ALA4574793
Max Phase: Preclinical
Molecular Formula: C20H23ClFN3O
Molecular Weight: 375.88
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
Standard InChI: InChI=1S/C20H23ClFN3O/c21-17-6-9-20(23-15-17)25-12-2-11-24(13-14-25)10-1-3-19(26)16-4-7-18(22)8-5-16/h4-9,15H,1-3,10-14H2
Standard InChI Key: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 375.88Molecular Weight (Monoisotopic): 375.1514AlogP: 4.05#Rotatable Bonds: 6Polar Surface Area: 36.44Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.08CX LogP: 3.87CX LogD: 3.11Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -2.25
References 1. Al-Ghanim L, Zhu XY, Asong G, Ablordeppey SY.. (2019) SYA 013 analogs as moderately selective sigma-2 (σ2) ligands: Structure-affinity relationship studies., 27 (12): [PMID:30737135 ] [10.1016/j.bmc.2019.01.035 ] 2. Onyameh EK,Bricker BA,Eyunni SVK,Voshavar C,Gonela UM,Ofori E,Jenkins A,Ablordeppey SY. (2021) A study of the structure-affinity relationship in SYA16263; is a D receptor interaction essential for inhibition of apormorphine-induced climbing behavior in mice?, 30 [PMID:33338898 ] [10.1016/j.bmc.2020.115943 ]
