EcoDrugPlus


Synonyms	BIIB028 Biib-028 Biib028
Status
Molecule Category	Free-form
UNII	KD4GWWK597

Synonyms

BIIB028

Biib-028

Biib028

Status

Molecule Category

Free-form

UNII

KD4GWWK597


InChI Key	BMZGPNGECPQAGB-UHFFFAOYSA-N
Smiles	COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C
InChI	InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)

InChI Key

BMZGPNGECPQAGB-UHFFFAOYSA-N

Smiles

COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C

InChI

InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)

Property Name	Value
Molecular Formula	C19H21ClN5O5P
Molecular Weight	465.83
AlogP	2.59
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	145.61
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H21ClN5O5P

Molecular Weight

465.83

AlogP

2.59

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

145.61

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4297359
FDA SRS	KD4GWWK597
PubChem	57713852
SureChEMBL	SCHEMBL327150

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

BIIB-028

Structure

Physicochemical Descriptors

Cross References