Basic information
- CAS
354813-19-7- Standard SMILES
CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1- InChIKey
LLCRBOWRJOUJAE-UHFFFAOYSA-N- Molecular formula
- C23H33N5O2
- Average molar mass
- 411.5 g/mol
- Monoisotopic mass
- 411.2634253
Overview
Balicatib has been used in trials studying the treatment of Osteoporosis and Knee Osteoarthritis.
Names & identifiers
- Preferred name
- Balicatib
- IUPAC
- N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
- English name
- Balicatib
- Molecular formula
- C23H33N5O2
- Molecular weight
- 411.54
Names & synonyms
Balicatib354813-19-7AAE581AAE-581N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamideN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamideE00MVC7O57DTXSID10188989N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamideN-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4-propylpiperazin-1-yl)benzamidebalicatibumRefChem:116378
Show more names
CS-1415Balicatib, >97%Balicatib, >=98%Balicatib, AAE-581Balicatib, 10 mM in DMSOBenzamide, N-[1-[[(cyanomethyl)amino]carbonyl]cyclohexyl]-4-(4-propyl-1-piperazinyl)-
DTXCID20111480967-672-3Balicatib [INN]AAE 581UNII-E00MVC7O57MFCD19443790CHEMBL371064GTPL7861
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 621
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 687.4 · 687.4±55.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 52.04 · DMSO:52.04(Max Conc. mg/mL);126.45(Max Conc. mM)DMF:25.0(Max Conc. mg/mL);60.75(Max Conc. mM)DMF:PBS (pH 7.2) (1:1):0.5(Max Conc. mg/mL);1.21(Max Conc. mM)Ethanol:1.75(Max Conc. mg/mL);4.25(Max Conc. mM)
- form
- A crystalline solid
- pka
- 13.23 · 13.23±0.20(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
- InChIKey
- LLCRBOWRJOUJAE-UHFFFAOYSA-N
- SMILES
- C(NC1(C(NCC#N)=O)CCCCC1)(=O)C1=CC=C(N2CCN(CCC)CC2)C=C1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Applications
UsesBalicatib is a potent inhibitor of Cathepsin K (Cat K), a lysosomal cysteine protease, for the treatment of osteoporosis.
Suppliers78 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海波以尔化工有限公司[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
Advanced chemblocks inc650-6922368 650-6922368;650-6922368 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
Related reactions
2 records
Compound notes
Loading…