EcoDrugPlus


Synonyms	AK106 AK106-001616 Ak-106 Ak106-001616
Status
Molecule Category	Free-form
UNII	I2CST2BV1Q

Synonyms

AK106

AK106-001616

Ak-106

Ak106-001616

Status

Molecule Category

Free-form

UNII

I2CST2BV1Q


InChI Key	ULNYPYSSPODXCS-UHFFFAOYSA-N
Smiles	Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21
InChI	InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)

InChI Key

ULNYPYSSPODXCS-UHFFFAOYSA-N

Smiles

Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21

InChI

InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)

Property Name	Value
Molecular Formula	C26H25N3O3
Molecular Weight	427.5
AlogP	4.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	90.37
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H25N3O3

Molecular Weight

427.5

AlogP

4.39

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

90.37

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL4297481
DrugBank	DB16058
FDA SRS	I2CST2BV1Q
PubChem	22559109
SureChEMBL	SCHEMBL924434

Resources

Reference

ChEMBL

DrugBank

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...

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

Last update: Monday, 3 November 2025

AK-106

Structure

Physicochemical Descriptors

Cross References