EcoDrugPlus


Synonyms	MK-7690 SCH-351125 SCH-417690 FREE BASE SCH-D Vicriviroc
Status
Molecule Category	Free-form
UNII	TL515DW4QS
EPA CompTox	DTXSID40897719


InChI Key	CNPVJJQCETWNEU-CYFREDJKSA-N
Smiles	COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChI	InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1

Property Name	Value
Molecular Formula	C28H38F3N5O2
Molecular Weight	533.64
AlogP	4.5
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	61.8
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	38.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	0.45-3	-	2.1-2.5	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.46-3	-	-	-
Human immunodeficiency virus 1	1.2-550	0.23-4	-	-	-
Human immunodeficiency virus type 1 (JRCSF ISOLATE)	0.37-1.4	-	-	-	-
Mus musculus	-	0.91	-	-	-

Resources	Reference
ChEBI	94843
ChEMBL	CHEMBL82301
DrugBank	DB06652
FDA SRS	TL515DW4QS
Guide to Pharmacology	807
PubChem	3009355
SureChEMBL	SCHEMBL118885
ZINC	ZINC000022010579

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

VICRIVIROC

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