EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80O63P88IS
EPA CompTox	DTXSID9045637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80O63P88IS

EPA CompTox

DTXSID9045637


InChI Key	UPBAOYRENQEPJO-UHFFFAOYSA-N
Smiles	[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)N
InChI	InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

InChI Key

UPBAOYRENQEPJO-UHFFFAOYSA-N

Smiles

[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)N

InChI

InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

Property Name	Value
Molecular Formula	C22H27N9O4
Molecular Weight	481.22
AlogP	1.48
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	184.55
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C22H27N9O4

Molecular Weight

481.22

AlogP

1.48

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

184.55

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	636-47-5
NORMAN SUSDAT
FDA SRS	80O63P88IS
PubChem	3115
ChemSpider	3003.0

Resources

Reference

CAS NUMBER

636-47-5

NORMAN SUSDAT

FDA SRS

80O63P88IS

PubChem

3115

ChemSpider

3003.0

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

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Structure

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