EcoDrugPlus


Synonyms	Bl-1020
Status
Molecule Category	Free-form
UNII	K1WO7H97QZ

Synonyms

Bl-1020

Status

Molecule Category

Free-form

UNII

K1WO7H97QZ


InChI Key	QLSODQWNKDAMMX-UHFFFAOYSA-N
Smiles	Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI	InChI=1S/C25H33ClN4O2S.ClH/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27;/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2;1H

InChI Key

QLSODQWNKDAMMX-UHFFFAOYSA-N

Smiles

Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1

InChI

InChI=1S/C25H33ClN4O2S.ClH/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27;/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2;1H

Property Name	Value
Molecular Formula	C25H34Cl2N4O2S
Molecular Weight	525.55
AlogP	4.23
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	62.04
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H34Cl2N4O2S

Molecular Weight

525.55

AlogP

4.23

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

62.04

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL513521
FDA SRS	K1WO7H97QZ

Resources

Reference

ChEMBL

CHEMBL513521

FDA SRS

K1WO7H97QZ

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

BL-1020

Structure

Physicochemical Descriptors

Cross References