EcoDrugPlus


Synonyms	LXI-15029 Lxi-15029 Mti-31 SCC-31
Status
Molecule Category	Free-form
UNII	RM15YYQ1CI

Synonyms

LXI-15029

Lxi-15029

Mti-31

SCC-31

Status

Molecule Category

Free-form

UNII

RM15YYQ1CI


InChI Key	LVPBYQVQBZLDAU-DZIBYMRMSA-N
Smiles	CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChI	InChI=1S/C26H30N6O3/c1-16-13-34-11-10-31(16)26-29-23-21(24(30-26)32-19-6-7-20(32)15-35-14-19)8-9-22(28-23)17-4-3-5-18(12-17)25(33)27-2/h3-5,8-9,12,16,19-20H,6-7,10-11,13-15H2,1-2H3,(H,27,33)/t16-,19?,20?/m0/s1

InChI Key

LVPBYQVQBZLDAU-DZIBYMRMSA-N

Smiles

CNC(=O)c1cccc(-c2ccc3c(N4C5CCC4COC5)nc(N4CCOC[C@@H]4C)nc3n2)c1

InChI

InChI=1S/C26H30N6O3/c1-16-13-34-11-10-31(16)26-29-23-21(24(30-26)32-19-6-7-20(32)15-35-14-19)8-9-22(28-23)17-4-3-5-18(12-17)25(33)27-2/h3-5,8-9,12,16,19-20H,6-7,10-11,13-15H2,1-2H3,(H,27,33)/t16-,19?,20?/m0/s1

Property Name	Value
Molecular Formula	C26H30N6O3
Molecular Weight	474.57
AlogP	2.64
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	92.71
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H30N6O3

Molecular Weight

474.57

AlogP

2.64

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

92.71

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL4594431
FDA SRS	RM15YYQ1CI
SureChEMBL	SCHEMBL17354025

Resources

Reference

ChEMBL

CHEMBL4594431

FDA SRS

RM15YYQ1CI

SureChEMBL

SCHEMBL17354025

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

MTI-31

Structure

Physicochemical Descriptors

Cross References