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ID: ALA2261917
Max Phase: Preclinical
Molecular Formula: C23H23N3O3S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
Standard InChI: InChI=1S/C23H23N3O3S/c1-23(2,3)29-22(28)19-20-17-6-4-10-25(17)21(27)15-12-14(18-7-5-11-30-18)8-9-16(15)26(20)13-24-19/h5,7-9,11-13,17H,4,6,10H2,1-3H3/t17-/m0/s1
Standard InChI Key: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Associated Targets(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: 421.52Molecular Weight (Monoisotopic): 421.1460AlogP: 4.85#Rotatable Bonds: 2Polar Surface Area: 64.43Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.83CX LogP: 3.84CX LogD: 3.84Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.56Np Likeness Score: -0.79
References 1. Li X, Yu J, Atack JR, Cook JM. (2004) Development of Selective Ligands for Benzodiazepine Receptor Subtypes by Manipulating the Substituents at Positions 3- and 7- of Optically Active BzR Ligands, 13 (5): [10.1007/s00044-004-0033-7 ]
