EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	17G8FN2E1F
EPA CompTox	DTXSID80168879

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

17G8FN2E1F

EPA CompTox

DTXSID80168879


InChI Key	CVXJAPZTZWLRBP-MUUNZHRXSA-N
Smiles	COc1ccccc1CN(C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN4CCC(CC4)N5CCCCC5)C(C)=O
InChI	InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1

InChI Key

CVXJAPZTZWLRBP-MUUNZHRXSA-N

Smiles

COc1ccccc1CN(C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN4CCC(CC4)N5CCCCC5)C(C)=O

InChI

InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1

Property Name	Value
Molecular Formula	C33H45N5O3
Molecular Weight	559.35
AlogP	5.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	84.4
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H45N5O3

Molecular Weight

559.35

AlogP

5.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

84.4

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	170566-84-4
NORMAN SUSDAT
FDA SRS	17G8FN2E1F

Resources

Reference

CAS NUMBER

170566-84-4

NORMAN SUSDAT

FDA SRS

17G8FN2E1F

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

LANEPITANT

Structure

Physicochemical Descriptors

Cross References