EcoDrugPlus


Synonyms	Krn-5500 Krn5500 NSC-650426 SPK-241
Status
Molecule Category	Free-form
UNII	8VH13L5K20
EPA CompTox	DTXSID60873333

Synonyms

Krn-5500

Krn5500

NSC-650426

SPK-241

Status

Molecule Category

Free-form

UNII

8VH13L5K20

EPA CompTox

DTXSID60873333


InChI Key	LQIPDFIUPOYMPR-RMOMFDTOSA-N
Smiles	CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1C(O)[C@H](O)C(Nc2ncnc3[nH]cnc23)OC1[C@H](O)CO
InChI	InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21-,23?,24+,25?,28?/m1/s1

InChI Key

LQIPDFIUPOYMPR-RMOMFDTOSA-N

Smiles

CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1C(O)[C@H](O)C(Nc2ncnc3[nH]cnc23)OC1[C@H](O)CO

InChI

InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21-,23?,24+,25?,28?/m1/s1

Property Name	Value
Molecular Formula	C28H43N7O7
Molecular Weight	589.69
AlogP	0.42
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	214.84
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C28H43N7O7

Molecular Weight

589.69

AlogP

0.42

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

17.0

Polar Surface Area

214.84

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	151276-95-8
ChEMBL	CHEMBL2074765
FDA SRS	8VH13L5K20

Resources

Reference

CAS NUMBER

151276-95-8

ChEMBL

CHEMBL2074765

FDA SRS

8VH13L5K20

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, 23^rd March 2026

KRN5500

Structure

Physicochemical Descriptors

Cross References