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 Formula	C₂₈H₃₀N₄O₅
Molecular Weight	502.6 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	502.22162007 g/mol
Monoisotopic Mass	502.22162007 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	865
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Clesacostat

Clesacostat

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