EcoDrugPlus


Synonyms	Bms-791826
Status
Molecule Category	UNKNOWN
UNII	60BN6CDL0K

Synonyms

Bms-791826

Status

Molecule Category

UNKNOWN

UNII

60BN6CDL0K


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	DZBKAUMYTFPJIS-HSZRJFAPSA-N
Smiles	CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChI	InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m1/s1

InChI Key

DZBKAUMYTFPJIS-HSZRJFAPSA-N

Smiles

CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F

InChI

InChI=1S/C28H26FN5O3S/c1-5-34(4)25(35)17-11-10-16(14-20(17)29)21-13-12-19-23(18-8-6-7-9-22(18)37-24(19)31-21)28(2,3)26(36)32-27-33-30-15-38-27/h6-15,23H,5H2,1-4H3,(H,32,33,36)/t23-/m1/s1

Property Name	Value
Molecular Formula	C28H26FN5O3S
Molecular Weight	531.61
AlogP	5.73
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	97.31
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H26FN5O3S

Molecular Weight

531.61

AlogP

5.73

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

97.31

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

38.0

Resources	Reference
ChEMBL	CHEMBL1911274
FDA SRS	60BN6CDL0K
PubChem	53359074
ZINC	ZINC000073196578

Resources

Reference

ChEMBL

FDA SRS

PubChem

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

BMS-791826

Structure

Physicochemical Descriptors

Cross References