EcoDrugPlus


Synonyms	AEB071 Sotrastaurin acetate
Status
Molecule Category	Salt-form
UNII	R1SIA15KZ1
Parent Compound:	SOTRASTAURIN

Synonyms

AEB071

Sotrastaurin acetate

Status

Molecule Category

Salt-form

UNII

R1SIA15KZ1

Parent Compound:

SOTRASTAURIN


InChI Key	RVEUYBMXVVDLFO-UHFFFAOYSA-N
Smiles	CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChI	InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)

InChI Key

RVEUYBMXVVDLFO-UHFFFAOYSA-N

Smiles

CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1

InChI

InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)

Property Name	Value
Molecular Formula	C27H26N6O4
Molecular Weight	498.54
AlogP	2.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	94.22
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H26N6O4

Molecular Weight

498.54

AlogP

2.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

94.22

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL2105655
FDA SRS	R1SIA15KZ1
PubChem	24779745
SureChEMBL	SCHEMBL3846239

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...

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Last update: Monday, 3 November 2025

SOTRASTAURIN ACETATE

Structure

Physicochemical Descriptors

Cross References