MK-0752

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Synonyms:	Mk-0752
Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	9JD9B4S53T

Structure


InChI Key	XCGJIFAKUZNNOR-QCKZDCLWSA-N
Smile	O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChI	InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H21ClF2O4S
Molecular Weight	442.91
AlogP	5.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	71.44
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	29.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily	-	5-55	-	-	-
Enzyme	-	5-55	-	-	-
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family	-	5-55	-	-	-

Indications

Mesh Heading	Maximum Phase	Mesh ID	Reference
Neoplasms	1	D009369	ClinicalTrials
Neoplasms	1	D009369	ClinicalTrials
Central Nervous System Neoplasms	1	D016543	ClinicalTrials

Cross References

Resources	Reference
CAS NUMBER	471905-41-6
ChEMBL	CHEMBL4205422
DrugBank	DB12852
FDA SRS	9JD9B4S53T
PubChem	9803433
SureChEMBL	SCHEMBL756247
ZINC	ZINC000100015572

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