EcoDrugPlus


Synonyms	R-411 FREE BASE R411 FREE BASE RO-0272441 RO0272441 Valategrast
Status
Molecule Category	Free-form
UNII	06DM4KX7JG
EPA CompTox	DTXSID001351195

Synonyms

R-411 FREE BASE

R411 FREE BASE

RO-0272441

RO0272441

Valategrast

Status

Molecule Category

Free-form

UNII

06DM4KX7JG

EPA CompTox

DTXSID001351195


InChI Key	VZVNFRFMDNFPOM-VWLOTQADSA-N
Smiles	CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
InChI	InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1

InChI Key

VZVNFRFMDNFPOM-VWLOTQADSA-N

Smiles

CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl

InChI

InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1

Property Name	Value
Molecular Formula	C30H32Cl3N3O4
Molecular Weight	604.96
AlogP	6.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	87.74
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H32Cl3N3O4

Molecular Weight

604.96

AlogP

6.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

87.74

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	220847-86-9
ChEMBL	CHEMBL2107792
FDA SRS	06DM4KX7JG
PubChem	11563636
SureChEMBL	SCHEMBL480224
ZINC	ZINC000072190226

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

VALATEGRAST

Structure

Physicochemical Descriptors

Cross References