EcoDrugPlus


Synonyms	EC-20 Etarfolatide
Status
Molecule Category	Free-form
UNII	40UB1H6Q6T

Synonyms

EC-20

Etarfolatide

Status

Molecule Category

Free-form

UNII

40UB1H6Q6T


InChI Key	YZSIZVRFVQKMJU-RDGPPVDQSA-N
Smiles	N[C@@H](CNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3ncnc(=O)c-3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChI	InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1

InChI Key

YZSIZVRFVQKMJU-RDGPPVDQSA-N

Smiles

N[C@@H](CNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3ncnc(=O)c-3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C29H34N10O11S
Molecular Weight	730.72
AlogP	-2.86
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	19.0
Polar Surface Area	337.88
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C29H34N10O11S

Molecular Weight

730.72

AlogP

-2.86

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

19.0

Polar Surface Area

337.88

Molecular species

ZWITTERION

Aromatic Rings

1.0

Heavy Atoms

51.0

Resources	Reference
ChEMBL	CHEMBL4297280
DrugBank	DB11810
FDA SRS	40UB1H6Q6T
PubChem	76958396

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

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

ETARFOLATIDE

Structure

Physicochemical Descriptors

Cross References