SJG-136

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Search structure


Synonyms	BN-2629 NSC-694501 SG-2000 SP-2001 Sjg 136 Sjg-136 UP-2001
Status
Molecule Category	Free-form
UNII	KT0ZQ64X1A
EPA CompTox	DTXSID20177864

Structure


InChI Key	RWZVMMQNDHPRQD-SFTDATJTSA-N
Smiles	C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H32N4O6
Molecular Weight	556.62
AlogP	4.52
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	102.26
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	41.0

Pharmacology

Mechanism of Action	Action	Reference
DNA cross-linking agent	CROSS-LINKING AGENT	PubMed PubMed PubMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.0225-43	-	-	-

Cross References

Resources	Reference
ChEMBL	CHEMBL16498
DrugBank	DB11965
FDA SRS	KT0ZQ64X1A
PubChem	393111
SureChEMBL	SCHEMBL12020905
ZINC	ZINC000003994495

CONTENTS

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...

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Last update: Monday, 3 November 2025