EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ALS52889WF
EPA CompTox	DTXSID101029397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ALS52889WF

EPA CompTox

DTXSID101029397


InChI Key	WXNVFYIBELASJW-AZUAARDMSA-N
Smiles	CCN1CCN(C(C)C)[C@H]2CCn3c4ccccc4c(C)c3[C@H]12
InChI	InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m0/s1

InChI Key

WXNVFYIBELASJW-AZUAARDMSA-N

Smiles

CCN1CCN(C(C)C)[C@H]2CCn3c4ccccc4c(C)c3[C@H]12

InChI

InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m0/s1

Property Name	Value
Molecular Formula	C20H29N3
Molecular Weight	311.24
AlogP	3.81
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	11.41
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H29N3

Molecular Weight

311.24

AlogP

3.81

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

11.41

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	89303-63-9
NORMAN SUSDAT
FDA SRS	ALS52889WF

Resources

Reference

CAS NUMBER

89303-63-9

NORMAN SUSDAT

FDA SRS

ALS52889WF

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ATIPROSIN

Structure

Physicochemical Descriptors

Cross References