RELACATIB

Search structure


Synonyms:	Relacatib SB-462795
Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	BL51M8CB8R

Structure


InChI Key	BWYBBMQLUKXECQ-GIVPXCGWSA-N
Smile	CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChI	InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H32N4O6S
Molecular Weight	540.64
AlogP	2.9
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	138.68
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	38.0

Pharmacology

	Primary Target
cathepsin K

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family	-	1	-	0-0	-

Indications

Mesh Heading	Maximum Phase	Reference
Osteoarthritis	Phase 1	ClinicalTrials

Cross References

Resources	Reference
CAS NUMBER	362505-84-8
ChEMBL	CHEMBL203665
DrugBank	DB06367
FDA SRS	BL51M8CB8R
Guide to Pharmacology	7862
PubChem	6918602
SureChEMBL	SCHEMBL1587331
ZINC	ZINC000003955058

CONTENTS