EcoDrugPlus


Synonyms	Almitrine
Status
Molecule Category	Free-form
ATC	R07AB07
UNII	9A1222NBG4
EPA CompTox	DTXSID4057899

Synonyms

Almitrine

Status

Molecule Category

Free-form

ATC

R07AB07

UNII

9A1222NBG4

EPA CompTox

DTXSID4057899


InChI Key	OBDOVFRMEYHSQB-UHFFFAOYSA-N
Smiles	C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChI	InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

InChI Key

OBDOVFRMEYHSQB-UHFFFAOYSA-N

Smiles

C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1

InChI

InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

Property Name	Value
Molecular Formula	C26H29F2N7
Molecular Weight	477.56
AlogP	4.26
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	69.21
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H29F2N7

Molecular Weight

477.56

AlogP

4.26

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

69.21

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

35.0

Resources	Reference
ChEBI	53778
ChEMBL	CHEMBL1183717
DrugBank	DB01430
DrugCentral	127
FDA SRS	9A1222NBG4
Human Metabolome Database	HMDB0015499
PharmGKB	PA164750492
PubChem	33887
SureChEMBL	SCHEMBL769301
ZINC	ZINC000004214772

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PharmGKB

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

ALMITRINE

Structure

Physicochemical Descriptors

Cross References