EcoDrugPlus


Synonyms	MW-01-6-189WH MW-189 MW01-6-189WH TT301 Tt-301 Tt301
Status
Molecule Category	Free-form
UNII	CY416F5NSK
EPA CompTox	DTXSID50712308

Synonyms

MW-01-6-189WH

MW-189

MW01-6-189WH

TT301

Tt-301

Tt301

Status

Molecule Category

Free-form

UNII

CY416F5NSK

EPA CompTox

DTXSID50712308


InChI Key	ZPJGUEPHFXPAQF-UHFFFAOYSA-N
Smiles	c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1
InChI	InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

InChI Key

ZPJGUEPHFXPAQF-UHFFFAOYSA-N

Smiles

c1ccc(-c2cc(-c3ccncc3)c(N3CCN(c4ncccn4)CC3)nn2)cc1

InChI

InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

Property Name	Value
Molecular Formula	C23H21N7
Molecular Weight	395.47
AlogP	3.32
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	70.93
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H21N7

Molecular Weight

395.47

AlogP

3.32

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

70.93

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL4297448
DrugBank	DB12899
FDA SRS	CY416F5NSK
PubChem	54576073
SureChEMBL	SCHEMBL529969

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

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

TT-301

Structure

Physicochemical Descriptors

Cross References