EcoDrugPlus


Synonyms	Lhf-535
Status
Molecule Category	Free-form
UNII	BET7FM8SQG

Synonyms

Lhf-535

Status

Molecule Category

Free-form

UNII

BET7FM8SQG


InChI Key	DBNZTRPIBJSUIX-WAYWQWQTSA-N
Smiles	CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1
InChI	InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5-

InChI Key

DBNZTRPIBJSUIX-WAYWQWQTSA-N

Smiles

CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1

InChI

InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3/b6-5-

Property Name	Value
Molecular Formula	C27H28N2O2
Molecular Weight	412.53
AlogP	6.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.28
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H28N2O2

Molecular Weight

412.53

AlogP

6.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.28

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4537239
FDA SRS	BET7FM8SQG
PubChem	71711529
SureChEMBL	SCHEMBL15201523

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...

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

Last update: Monday, 3 November 2025

LHF-535

Structure

Physicochemical Descriptors

Cross References