EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M03GIQ7Z6P
EPA CompTox	DTXSID7048617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M03GIQ7Z6P

EPA CompTox

DTXSID7048617


InChI Key	IZTQOLKUZKXIRV-YRVFCXMDSA-N
Smiles	O=C(O)CC(N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC=1C=CC=CC1)CC(=O)O)CCSC)CC2=CNC=3C=CC=CC32)CCSC)CC4=CC=C(OS(=O)(=O)O)C=C4
InChI	InChI=1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)

InChI Key

IZTQOLKUZKXIRV-YRVFCXMDSA-N

Smiles

O=C(O)CC(N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC=1C=CC=CC1)CC(=O)O)CCSC)CC2=CNC=3C=CC=CC32)CCSC)CC4=CC=C(OS(=O)(=O)O)C=C4

InChI

InChI=1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)

Property Name	Value
Molecular Formula	C49H62N10O16S3
Molecular Weight	1142.35
AlogP	5.6
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	33.0
Polar Surface Area	452.22
Heavy Atoms	78.0

Property Name

Value

Molecular Formula

C49H62N10O16S3

Molecular Weight

1142.35

AlogP

5.6

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

33.0

Polar Surface Area

452.22

Heavy Atoms

78.0

Resources	Reference
CAS NUMBER	25126-32-3
NORMAN SUSDAT
FDA SRS	M03GIQ7Z6P
PubChem	9833444

Resources

Reference

CAS NUMBER

25126-32-3

NORMAN SUSDAT

FDA SRS

M03GIQ7Z6P

PubChem

9833444

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

SINCALIDE

Structure

Physicochemical Descriptors

Cross References