EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80716415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80716415


InChI Key	LRNDAPDRSWLZSE-IRDJJEOVSA-N
Smiles	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(N)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(O)=N)=C1O)N(C)C
InChI	InChI=1S/C23H28N4O7/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28,30-31,34H,5-6,24H2,1-4H3,(H2,25,33)/t8-,10-,16-,23-/m0/s1

InChI Key

LRNDAPDRSWLZSE-IRDJJEOVSA-N

Smiles

CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(N)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(O)=N)=C1O)N(C)C

InChI

InChI=1S/C23H28N4O7/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28,30-31,34H,5-6,24H2,1-4H3,(H2,25,33)/t8-,10-,16-,23-/m0/s1

Property Name	Value
Molecular Formula	C23H28N4O7
Molecular Weight	472.2
AlogP	0.82
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	191.64
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H28N4O7

Molecular Weight

472.2

AlogP

0.82

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

191.64

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	149934-21-4
NORMAN SUSDAT
ChemSpider	23296836.0

Resources

Reference

CAS NUMBER

149934-21-4

NORMAN SUSDAT

ChemSpider

23296836.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

(4S,4AS,5AR,12AR)-9-AMINO-4,7-BIS(DIMETHYLAMINO)-1,10,11,12A-TETRAHYDROXY-3,12-DIOXO-3,4,4A,5,5A,6,12,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References