EcoDrugPlus


Synonyms	AV-4430A GW-280430 GW-280430A GW280430A Gantacurium chloride
Status
Molecule Category	Salt-form
UNII	LEY8QK99UR
EPA CompTox	DTXSID20175663

Synonyms

AV-4430A

GW-280430

GW-280430A

GW280430A

Gantacurium chloride

Status

Molecule Category

Salt-form

UNII

LEY8QK99UR

EPA CompTox

DTXSID20175663


InChI Key	SDIFKXLSGXCGEN-WJUBNSBASA-L
Smiles	COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]
InChI	InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1

InChI Key

SDIFKXLSGXCGEN-WJUBNSBASA-L

Smiles

COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]

InChI

InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1

Property Name	Value
Molecular Formula	C53H69Cl3N2O14
Molecular Weight	1064.49
AlogP	7.84
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	23.0
Polar Surface Area	144.9
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C53H69Cl3N2O14

Molecular Weight

1064.49

AlogP

7.84

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

23.0

Polar Surface Area

144.9

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

70.0

Resources	Reference
ChEMBL	CHEMBL275321
FDA SRS	LEY8QK99UR
PubChem	10772467
SureChEMBL	SCHEMBL3821728

Resources

Reference

ChEMBL

FDA SRS

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...

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Last update: Monday, 3 November 2025

GANTACURIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References