EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WKNFBFHAYANQHF-UHFFFAOYSA-N
Smiles	CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(=O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(O)=O)c3OC%10OC(CO)C(O)C(O)C%10O)c(Cl)c2
InChI	InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)

InChI Key

WKNFBFHAYANQHF-UHFFFAOYSA-N

Smiles

CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(=O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(O)=O)c3OC%10OC(CO)C(O)C(O)C%10O)c(Cl)c2

InChI

InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)

Property Name	Value
Molecular Formula	C66H73Cl2N9O24
Molecular Weight	1445.41
AlogP	6.41
Hydrogen Bond Acceptor	25.0
Hydrogen Bond Donor	19.0
Number of Rotational Bond	13.0
Polar Surface Area	549.26
Heavy Atoms	101.0

Property Name

Value

Molecular Formula

C66H73Cl2N9O24

Molecular Weight

1445.41

AlogP

6.41

Hydrogen Bond Acceptor

25.0

Hydrogen Bond Donor

19.0

Number of Rotational Bond

13.0

Polar Surface Area

549.26

Heavy Atoms

101.0

Resources	Reference
CAS NUMBER	140932-79-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

140932-79-2

NORMAN SUSDAT

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

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