EcoDrugPlus


Synonyms	Carboxyamidotriazole L 651582 NSC-609974
Status
Molecule Category	Free-form
UNII	6ST3ZF52WB
EPA CompTox	DTXSID40244108

Synonyms

Carboxyamidotriazole

L 651582

NSC-609974

Status

Molecule Category

Free-form

UNII

6ST3ZF52WB

EPA CompTox

DTXSID40244108


InChI Key	WNRZHQBJSXRYJK-UHFFFAOYSA-N
Smiles	NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChI	InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

InChI Key

WNRZHQBJSXRYJK-UHFFFAOYSA-N

Smiles

NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N

InChI

InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

Property Name	Value
Molecular Formula	C17H12Cl3N5O2
Molecular Weight	424.68
AlogP	3.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	116.89
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H12Cl3N5O2

Molecular Weight

424.68

AlogP

3.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

116.89

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	400	-	-	-
Mus musculus	-	-	-	-	71.94-87.54

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

400

Mus musculus

71.94-87.54

Resources	Reference
ChEMBL	CHEMBL95431
DrugBank	DB11960
FDA SRS	6ST3ZF52WB
PubChem	108144
SureChEMBL	SCHEMBL18866
ZINC	ZINC000000538116

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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

CARBOXYAMIDOTRIAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References