EcoDrugPlus


Synonyms	SB-743921 FREE BASE Sb 743921 Sb-743921
Status
Molecule Category	Free-form
UNII	24DSZ1VN92

Synonyms

SB-743921 FREE BASE

Sb 743921

Sb-743921

Status

Molecule Category

Free-form

UNII

24DSZ1VN92


InChI Key	PGXYIBJJCLWJST-MUUNZHRXSA-N
Smiles	Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChI	InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1

InChI Key

PGXYIBJJCLWJST-MUUNZHRXSA-N

Smiles

Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1

InChI

InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1

Property Name	Value
Molecular Formula	C31H33ClN2O3
Molecular Weight	517.07
AlogP	6.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	76.54
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H33ClN2O3

Molecular Weight

517.07

AlogP

6.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

76.54

Molecular species

BASE

Aromatic Rings

4.0

Heavy Atoms

37.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other cytosolic protein	-	0.14-607	543-778	0.5	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Other cytosolic protein

0.14-607

543-778

0.5

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.14-607	543-778	0.5	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.14-607

543-778

0.5

Resources	Reference
ChEMBL	CHEMBL2325429
FDA SRS	24DSZ1VN92
PDB	6LX
PubChem	9936388
SureChEMBL	SCHEMBL645543
ZINC	ZINC000034039290

Resources

Reference

ChEMBL

FDA SRS

PDB

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

SB-743921

Structure

Physicochemical Descriptors

Pharmacology

Cross References