EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E6SP93I57
EPA CompTox	DTXSID401024241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E6SP93I57

EPA CompTox

DTXSID401024241


InChI Key	IBGNPQRJAXAGJH-BNZRSSFDSA-N
Smiles	CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N3CCCC3C(=O)N[C@H](C(O)=O)c4ccccc4
InChI	InChI=1S/C48H67N13O11/c1-26(2)38(58-41(65)32(12-8-20-53-48(50)51)55-37(64)19-18-36(49)63)44(68)56-33(22-28-14-16-31(62)17-15-28)42(66)59-39(27(3)4)45(69)57-34(23-30-24-52-25-54-30)46(70)61-21-9-13-35(61)43(67)60-40(47(71)72)29-10-6-5-7-11-29/h5-7,10-11,14-17,24-27,32-35,38-40,62H,8-9,12-13,18-23H2,1-4H3,(H2,49,63)(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,60,67)(H,71,72)(H4,50,51,53)/t32-,33-,34-,35?,38-,39-,40-/m0/s1

InChI Key

IBGNPQRJAXAGJH-BNZRSSFDSA-N

Smiles

CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N3CCCC3C(=O)N[C@H](C(O)=O)c4ccccc4

InChI

InChI=1S/C48H67N13O11/c1-26(2)38(58-41(65)32(12-8-20-53-48(50)51)55-37(64)19-18-36(49)63)44(68)56-33(22-28-14-16-31(62)17-15-28)42(66)59-39(27(3)4)45(69)57-34(23-30-24-52-25-54-30)46(70)61-21-9-13-35(61)43(67)60-40(47(71)72)29-10-6-5-7-11-29/h5-7,10-11,14-17,24-27,32-35,38-40,62H,8-9,12-13,18-23H2,1-4H3,(H2,49,63)(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,60,67)(H,71,72)(H4,50,51,53)/t32-,33-,34-,35?,38-,39-,40-/m0/s1

Property Name	Value
Molecular Formula	C48H67N13O11
Molecular Weight	1001.51
AlogP	5.19
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	27.0
Polar Surface Area	408.04
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C48H67N13O11

Molecular Weight

1001.51

AlogP

5.19

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

27.0

Polar Surface Area

408.04

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	60173-73-1
NORMAN SUSDAT
FDA SRS	7E6SP93I57

Resources

Reference

CAS NUMBER

60173-73-1

NORMAN SUSDAT

FDA SRS

7E6SP93I57

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

ARFALASIN

Structure

Physicochemical Descriptors

Cross References