EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	29X84F932D
EPA CompTox	DTXSID70192906

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

29X84F932D

EPA CompTox

DTXSID70192906


InChI Key	MVYUCRDXZXLFSB-UHFFFAOYSA-N
Smiles	CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC(=O)C8=C(N7)C(=NN8C)CCC)OCC)C
InChI	InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)

InChI Key

MVYUCRDXZXLFSB-UHFFFAOYSA-N

Smiles

CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC(=O)C8=C(N7)C(=NN8C)CCC)OCC)C

InChI

InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)

Property Name	Value
Molecular Formula	C47H62N12O11S2
Molecular Weight	1034.41
AlogP	3.13
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	262.37
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C47H62N12O11S2

Molecular Weight

1034.41

AlogP

3.13

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

262.37

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	398507-55-6
NORMAN SUSDAT
FDA SRS	29X84F932D
PubChem	9963284
ChemSpider	8138881.0

Resources

Reference

CAS NUMBER

398507-55-6

NORMAN SUSDAT

FDA SRS

29X84F932D

PubChem

9963284

ChemSpider

8138881.0

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

LODENAFIL CARBONATE

Structure

Physicochemical Descriptors

Cross References