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6-(cyclohexylthio)-3-((2-morpholinoethyl)amino)-1-oxo-1H-phenalene-2-carbonitrile ID: ALA4872862
Chembl Id: CHEMBL4872862
PubChem CID: 164624363
Max Phase: Preclinical
Molecular Formula: C26H29N3O2S
Molecular Weight: 447.60
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N#CC1=C(NCCN2CCOCC2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
Standard InChI: InChI=1S/C26H29N3O2S/c27-17-22-25(28-11-12-29-13-15-31-16-14-29)20-9-10-23(32-18-5-2-1-3-6-18)19-7-4-8-21(24(19)20)26(22)30/h4,7-10,18,28H,1-3,5-6,11-16H2
Standard InChI Key: UKRPQRSSEXWFJE-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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
Calculated Properties Molecular Weight: 447.60Molecular Weight (Monoisotopic): 447.1980AlogP: 4.62#Rotatable Bonds: 6Polar Surface Area: 65.36Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.66CX LogP: 3.78CX LogD: 3.77Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.70Np Likeness Score: -1.15
References 1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z.. (2021) A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction., 220 [PMID:33906046 ] [10.1016/j.ejmech.2021.113452 ]