EcoDrugPlus


Synonyms	Branaplam LMI-070 LMI070 Nvs-sm1
Status
Molecule Category	Free-form
UNII	P12R69543A

Synonyms

Branaplam

LMI-070

LMI070

Nvs-sm1

Status

Molecule Category

Free-form

UNII

P12R69543A


InChI Key	STWTUEAWRAIWJG-UHFFFAOYSA-N
Smiles	CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
InChI	InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)

InChI Key

STWTUEAWRAIWJG-UHFFFAOYSA-N

Smiles

CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1

InChI

InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)

Property Name	Value
Molecular Formula	C22H27N5O2
Molecular Weight	393.49
AlogP	3.93
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	95.95
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H27N5O2

Molecular Weight

393.49

AlogP

3.93

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

95.95

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	20	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

Resources	Reference
ChEMBL	CHEMBL4290141
DrugBank	DB14918
FDA SRS	P12R69543A
PubChem	135565042
SureChEMBL	SCHEMBL15475826
ZINC	ZINC000146605125

Resources

Reference

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

BRANAPLAM

Structure

Physicochemical Descriptors

Pharmacology

Cross References