VTP-27999

Search structure


Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	254XY8NV84

Structure


InChI Key	NXWASIVXQMMPLM-ZXMXYHOLSA-N
Smile	CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChI	InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H41ClN4O5
Molecular Weight	525.09
AlogP	3.58
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	101.16
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	36.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily	-	0.3-1.1	-	-	90
Enzyme Transferase	-	-	-	-	13.19
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb	-	-	-	-	-33.92-8.55

Cross References

Resources	Reference
CAS NUMBER	942142-51-0
ChEMBL	CHEMBL1276678
DrugBank	DB12416
EPA CompTox	DTXSID70583133
FDA SRS	254XY8NV84
PDB	RX5
PubChem	16126898
SureChEMBL	SCHEMBL1160991
ZINC	ZINC000035328520

CONTENTS