EcoDrugPlus


Synonyms	Modipafant UK-80067
Status
Molecule Category	Free-form
UNII	1DMI0E5023
EPA CompTox	DTXSID30153811

Synonyms

Modipafant

UK-80067

Status

Molecule Category

Free-form

UNII

1DMI0E5023

EPA CompTox

DTXSID30153811


InChI Key	ODRYSCQFUGFOSU-SSEXGKCCSA-N
Smiles	CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]1c1ccccc1Cl
InChI	InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1

InChI Key

ODRYSCQFUGFOSU-SSEXGKCCSA-N

Smiles

CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]1c1ccccc1Cl

InChI

InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1

Property Name	Value
Molecular Formula	C34H29ClN6O3
Molecular Weight	605.1
AlogP	6.35
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	111.03
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C34H29ClN6O3

Molecular Weight

605.1

AlogP

6.35

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

111.03

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	122957-06-6
ChEMBL	CHEMBL2105829
DrugBank	DB16237
FDA SRS	1DMI0E5023
PubChem	3047770
SureChEMBL	SCHEMBL93821
ZINC	ZINC000028771591

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

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, 27^th July 2026

MODIPAFANT

Structure

Physicochemical Descriptors

Cross References