EcoDrugPlus


Synonyms	Rimacalib SMP-114 Smp-114
Status
Molecule Category	Free-form
UNII	BZ76J3N815

Synonyms

Rimacalib

SMP-114

Smp-114

Status

Molecule Category

Free-form

UNII

BZ76J3N815


InChI Key	MYTIJGWONQOOLC-HNNXBMFYSA-N
Smiles	C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=N)N2CCOCC2)on1
InChI	InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1

InChI Key

MYTIJGWONQOOLC-HNNXBMFYSA-N

Smiles

C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=N)N2CCOCC2)on1

InChI

InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1

Property Name	Value
Molecular Formula	C22H23FN4O2
Molecular Weight	394.45
AlogP	4.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.38
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H23FN4O2

Molecular Weight

394.45

AlogP

4.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.38

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL2107772
DrugBank	DB12571
FDA SRS	BZ76J3N815
Guide to Pharmacology	9364
PubChem	9800765
SureChEMBL	SCHEMBL4179253

Resources

Reference

ChEMBL

CHEMBL2107772

DrugBank

DB12571

FDA SRS

BZ76J3N815

Guide to Pharmacology

9364

PubChem

9800765

SureChEMBL

SCHEMBL4179253

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

RIMACALIB

Structure

Physicochemical Descriptors

Cross References