EcoDrugPlus


Synonyms	GW-823296B GW823296B Orvepitant maleate
Status
Molecule Category	Mixture
UNII	HAX0H28B6W

Synonyms

GW-823296B

GW823296B

Orvepitant maleate

Status

Molecule Category

Mixture

UNII

HAX0H28B6W


InChI Key	IPACOHTZCSBGBV-WUXDIRCFSA-N
Smiles	Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C31H35F7N4O2.C4H4O4/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38;5-3(6)1-2-4(7)8/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24+,25+,27-;/m1./s1

InChI Key

IPACOHTZCSBGBV-WUXDIRCFSA-N

Smiles

Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C\C(=O)O

InChI

InChI=1S/C31H35F7N4O2.C4H4O4/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38;5-3(6)1-2-4(7)8/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24+,25+,27-;/m1./s1

Property Name	Value
Molecular Formula	C35H39F7N4O6
Molecular Weight	744.71
AlogP	6.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	47.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C35H39F7N4O6

Molecular Weight

744.71

AlogP

6.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

47.1

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

44.0

Resources	Reference
ChEMBL	CHEMBL2105668
FDA SRS	HAX0H28B6W
PubChem	44225656
SureChEMBL	SCHEMBL2179750

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...

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

Last update: Monday, 3 November 2025

ORVEPITANT MALEATE

Structure

Physicochemical Descriptors

Cross References