Compound ID	CP0013607
Compound Name	2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] ester;hydrate;hydrochloride     Show/Hide
Synonyms	Calcium T-channel inhibitor (Cytostatic Checkpoint Therapy, ovarian cancer), Tau Therapeutics Mibefradil Mibefradil (Cytostatic Checkpoint Therapy, ovarian cancer) Mibefradil (Cytostatic Checkpoint Therapy, ovarian cancer), Tau Therapeutics     Show/Hide
Structure
Formula	C29H38FN3O3
Molecular Weight	495.639
Canonical SMILES	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C     Show/Hide
InChI	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1     Show/Hide
InChIKey	HBNPJJILLOYFJU-VMPREFPWSA-N
CAS	116644-53-2
Physicochemical Property	logP 5.2709 Rotatable Bonds 11 Heavy Atom Count 36 Polar Areas 67.45 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5 Complexity 36 "RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count).     Show/Hide
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PubChem ID	CID: 60663 SID: 14933122
ChEMBL ID	CHEMBL45816
DrugBank ID	DB01388

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Cell Line ID	Cell Line Name	Cell Line Organism
CL000068	A-549  Cell Line Info	Homo sapiens (Human)	2
1	IC50 = 24800 nM	TI    LI    LO    TS
2	IC50 = 31400 nM	TI    LI    LO    TS