Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Pf-05221304, 1370448-25-1, Chembl4567446, Pf05221304, Clesacostat [usan], Clesacostat [inn]
Molecular Formula
C28H30N4O5
Molecular Weight
502.6  g/mol
InChI Key
LXZMHBHEXAELHH-UHFFFAOYSA-N
FDA UNII
752DF9PPPI

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)pyridin-2-yl]benzoic acid
2.1.2 InChI
InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
2.1.3 InChI Key
LXZMHBHEXAELHH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)N1C2=C(CC3(CCN(CC3)C(=O)C4=CC(=NC(=C4)OC)C5=CC=C(C=C5)C(=O)O)CC2=O)C=N1
2.2 Other Identifiers
2.2.1 UNII
752DF9PPPI
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Pf-05221304

2. 1370448-25-1

3. Chembl4567446

4. Pf05221304

5. Clesacostat [usan]

6. Clesacostat [inn]

7. 752df9pppi

8. Schembl899298

9. Pf-05221304(clesacostat)

10. Ex-a5142

11. Bdbm50511112

12. S6145

13. Zinc114805174

14. Ac-36590

15. 4-(6-methoxy-4-(7-oxo-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro(indazole-5,4'- Piperidine)-1'-carbonyl)pyridin-2-yl)benzoic Acid

16. Benzoic Acid, 4-(6-methoxy-4-((1,4,6,7-tetrahydro-1-(1-methylethyl)-7-oxospiro(5h-indazole-5,4'-piperidin)-1'-yl)carbonyl)-2-pyridinyl)-

2.4 Create Date
2012-08-08
3 Chemical and Physical Properties
Molecular Weight 502.6 g/mol
Molecular Formula C28H30N4O5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass502.22162007 g/mol
Monoisotopic Mass502.22162007 g/mol
Topological Polar Surface Area115 Ų
Heavy Atom Count37
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1