EcoDrugPlus


Synonyms	Di[4-Amino(Imino)Methylphenyl] Terephtalate
Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Di[4-Amino(Imino)Methylphenyl] Terephtalate

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	CTQZULQMEBBXGY-UHFFFAOYSA-N
Smiles	NC(=N)c1ccc(OC(=O)c2ccc(cc2)C(=O)Oc3ccc(cc3)C(=N)N)cc1
InChI	InChI=1S/C22H18N4O4/c23-19(24)13-5-9-17(10-6-13)29-21(27)15-1-2-16(4-3-15)22(28)30-18-11-7-14(8-12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)

InChI Key

CTQZULQMEBBXGY-UHFFFAOYSA-N

Smiles

NC(=N)c1ccc(OC(=O)c2ccc(cc2)C(=O)Oc3ccc(cc3)C(=N)N)cc1

InChI

InChI=1S/C22H18N4O4/c23-19(24)13-5-9-17(10-6-13)29-21(27)15-1-2-16(4-3-15)22(28)30-18-11-7-14(8-12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)

Property Name	Value
Molecular Formula	C22H18N4O4
Molecular Weight	402.4
AlogP	2.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	152.33
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H18N4O4

Molecular Weight

402.4

AlogP

2.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

152.33

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

30.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Pneumocystis carinii	-	13400	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Pneumocystis carinii

13400

Resources	Reference
ChEMBL	CHEMBL183814
PubChem	3010936

Resources

Reference

ChEMBL

CHEMBL183814

PubChem

3010936

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...

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Last update: Monday, 3 November 2025

BIS(4-CARBAMIMIDOYLPHENYL)TEREPHTHALATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References