EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	09QF37C617
EPA CompTox	DTXSID401032408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

09QF37C617

EPA CompTox

DTXSID401032408


InChI Key	RVWNMGKSNGWLOL-RJVQSILISA-N
Smiles	C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](N)Cc3[nH]cnc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(N)=O
InChI	InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39?,40-,41+/m0/s1

InChI Key

RVWNMGKSNGWLOL-RJVQSILISA-N

Smiles

C[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](N)Cc3[nH]cnc3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC(Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(N)=O

InChI

InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39?,40-,41+/m0/s1

Property Name	Value
Molecular Formula	C47H58N12O6
Molecular Weight	886.46
AlogP	6.59
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	23.0
Polar Surface Area	319.33
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C47H58N12O6

Molecular Weight

886.46

AlogP

6.59

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

23.0

Polar Surface Area

319.33

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	140703-51-1
NORMAN SUSDAT
FDA SRS	09QF37C617

Resources

Reference

CAS NUMBER

140703-51-1

NORMAN SUSDAT

FDA SRS

09QF37C617

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

HEXARELIN

Structure

Physicochemical Descriptors

Cross References