EcoDrugPlus


Synonyms	MK2748 Mk-2748
Status
Molecule Category	Free-form
UNII	7YM030A71C

Synonyms

MK2748

Mk-2748

Status

Molecule Category

Free-form

UNII

7YM030A71C


InChI Key	HMYVZDWJFQOHCD-XEZGQWAWSA-N
Smiles	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChI	InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1

InChI Key

HMYVZDWJFQOHCD-XEZGQWAWSA-N

Smiles

C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1

InChI

InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1

Property Name	Value
Molecular Formula	C42H56N6O10S
Molecular Weight	837.01
AlogP	3.84
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	204.33
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C42H56N6O10S

Molecular Weight

837.01

AlogP

3.84

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

204.33

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

59.0

Resources	Reference
ChEMBL	CHEMBL4297303
DrugBank	DB15371
FDA SRS	7YM030A71C
PubChem	45107289

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

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-2748

Structure

Physicochemical Descriptors

Cross References