EcoDrugPlus


Synonyms	Mk 3281 Mk-3281
Status
Molecule Category	Free-form
UNII	3593C180JO

Synonyms

Mk 3281

Mk-3281

Status

Molecule Category

Free-form

UNII

3593C180JO


InChI Key	YQUCBFIQSJVCOR-JOCHJYFZSA-N
Smiles	CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChI	InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

InChI Key

YQUCBFIQSJVCOR-JOCHJYFZSA-N

Smiles

CN(C)CCN(C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1

InChI

InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

Property Name	Value
Molecular Formula	C29H37N3O3
Molecular Weight	475.63
AlogP	5.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.94
Molecular species	ZWITTERION
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H37N3O3

Molecular Weight

475.63

AlogP

5.31

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.94

Molecular species

ZWITTERION

Aromatic Rings

3.0

Heavy Atoms

35.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus subtype 1a	28	-	-	-	-
Hepatitis C virus subtype 1b	9-110	6	-	-	-
Hepatitis C virus subtype 3a	37	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Hepatitis C virus subtype 1a

Hepatitis C virus subtype 1b

9-110

Hepatitis C virus subtype 3a

Resources	Reference
ChEMBL	CHEMBL1233524
FDA SRS	3593C180JO
PDB	IB8
PubChem	49800096
SureChEMBL	SCHEMBL3073622
ZINC	ZINC000058661211

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

MK-3281

Structure

Physicochemical Descriptors

Pharmacology

Cross References