EcoDrugPlus


Synonyms	Obi-3424 TH-3424
Status
Molecule Category	Free-form
UNII	X6SH5T8H76

Synonyms

Obi-3424

TH-3424

Status

Molecule Category

Free-form

UNII

X6SH5T8H76


InChI Key	NWGZZGNICQFUHV-OAHLLOKOSA-N
Smiles	C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1
InChI	InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

InChI Key

NWGZZGNICQFUHV-OAHLLOKOSA-N

Smiles

C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1

InChI

InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

Property Name	Value
Molecular Formula	C21H25N4O6P
Molecular Weight	460.43
AlogP	3.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	105.0
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H25N4O6P

Molecular Weight

460.43

AlogP

3.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

105.0

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

32.0

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

Mechanism of Action

Action

Reference

DNA cross-linking agent

CROSS-LINKING AGENT

PubMed Other

Resources	Reference
ChEMBL	CHEMBL4297474
DrugBank	DB16057
FDA SRS	X6SH5T8H76
PDB	6LG
PubChem	126961329
SureChEMBL	SCHEMBL20870529

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

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

OBI-3424

Structure

Physicochemical Descriptors

Pharmacology

Cross References