EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49AB2PA48B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49AB2PA48B


InChI Key	LCAAMXMULMCKLJ-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CN(C)CCN1N=C(Cc2ccccc2)c3ccccc3C1=O
InChI	InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI Key

LCAAMXMULMCKLJ-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CN(C)CCN1N=C(Cc2ccccc2)c3ccccc3C1=O

InChI

InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

Property Name	Value
Molecular Formula	C19H21N3O1
Molecular Weight	307.17
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	38.13
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H21N3O1

Molecular Weight

307.17

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

38.13

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	16188-61-7
NORMAN SUSDAT
FDA SRS	49AB2PA48B

Resources

Reference

CAS NUMBER

16188-61-7

NORMAN SUSDAT

FDA SRS

49AB2PA48B

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

TALASTINE

Structure

Physicochemical Descriptors

Cross References