EcoDrugPlus


Synonyms	BI 207127 NA BI-207127 NA BI-207127 SODIUM SALT BI-207127NA Deleobuvir sodium
Status
Molecule Category	Salt-form
UNII	6X4T3L6431

Synonyms

BI 207127 NA

BI-207127 NA

BI-207127 SODIUM SALT

BI-207127NA

Deleobuvir sodium

Status

Molecule Category

Salt-form

UNII

6X4T3L6431


InChI Key	YJADTGFGJMFOLM-KJEVSKRMSA-M
Smiles	Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[O-])cc21.[Na+]
InChI	InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;

InChI Key

YJADTGFGJMFOLM-KJEVSKRMSA-M

Smiles

Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[O-])cc21.[Na+]

InChI

InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;

Property Name	Value
Molecular Formula	C34H32BrN6NaO3
Molecular Weight	675.56
AlogP	6.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	114.93
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C34H32BrN6NaO3

Molecular Weight

675.56

AlogP

6.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

114.93

Molecular species

ACID

Aromatic Rings

5.0

Heavy Atoms

44.0

Resources	Reference
ChEMBL	CHEMBL3137315
FDA SRS	6X4T3L6431
PubChem	56955434

Resources

Reference

ChEMBL

CHEMBL3137315

FDA SRS

6X4T3L6431

PubChem

56955434

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...

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Last update: Monday, 3 November 2025

DELEOBUVIR SODIUM

Structure

Physicochemical Descriptors

Cross References