EcoDrugPlus


Synonyms	11c-mk-3168 Mk-3168 c-11
Status
Molecule Category	Free-form
UNII	24LJ730TAN
EPA CompTox	DTXSID801352004

Synonyms

11c-mk-3168

Mk-3168 c-11

Status

Molecule Category

Free-form

UNII

24LJ730TAN

EPA CompTox

DTXSID801352004


InChI Key	WRBFPGYDKJBYBI-LGNYVVAJSA-N
Smiles	CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1
InChI	InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1

InChI Key

WRBFPGYDKJBYBI-LGNYVVAJSA-N

Smiles

CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn([11CH3])c2Sc2ccc(Cl)cn2)cc1

InChI

InChI=1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1/i3-1

Property Name	Value
Molecular Formula	C21H21ClN4OS
Molecular Weight	411.95
AlogP	4.48
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	51.02
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H21ClN4OS

Molecular Weight

411.95

AlogP

4.48

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

51.02

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1242441-58-2
ChEMBL	CHEMBL2386714
FDA SRS	24LJ730TAN

Resources

Reference

CAS NUMBER

1242441-58-2

ChEMBL

CHEMBL2386714

FDA SRS

24LJ730TAN

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

MK-3168 C-11

Structure

Physicochemical Descriptors

Cross References