EcoDrugPlus


Synonyms	Bq 788
Status
Molecule Category	Free-form
UNII	6MB0YNA8DJ

Synonyms

Bq 788

Status

Molecule Category

Free-form

UNII

6MB0YNA8DJ


InChI Key	LPAHKJMGDSJDRG-DJYQTOCQSA-N
Smiles	CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChI	InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1

InChI Key

LPAHKJMGDSJDRG-DJYQTOCQSA-N

Smiles

CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O

InChI

InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1

Property Name	Value
Molecular Formula	C34H51N5O7
Molecular Weight	641.81
AlogP	4.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	159.07
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C34H51N5O7

Molecular Weight

641.81

AlogP

4.82

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

159.07

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

46.0

Resources	Reference
ChEMBL	CHEMBL1741040
FDA SRS	6MB0YNA8DJ
SureChEMBL	SCHEMBL14951910
ZINC	ZINC000014276855

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

BQ 788

Structure

Physicochemical Descriptors

Cross References