EcoDrugPlus


Synonyms	Demeclocycline Demethylchlortetracycline
Status
Molecule Category	Free-form
ATC	D06AA01 J01AA01
UNII	5R5W9ICI6O
EPA CompTox	DTXSID1022893


InChI Key	FMTDIUIBLCQGJB-SEYHBJAFSA-N
Smiles	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChI	InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H21ClN2O8
Molecular Weight	464.86
AlogP	0.26
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	181.62
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	32.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	-	-	-	-	40

Resources	Reference
ChEBI	4392
ChEMBL	CHEMBL1591
DrugBank	DB00618
DrugCentral	802
FDA SRS	5R5W9ICI6O
Human Metabolome Database	HMDB0014756
Guide to Pharmacology	10905
SureChEMBL	SCHEMBL23723072
ZINC	ZINC000100036924

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

DEMECLOCYCLINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References