EcoDrugPlus


Synonyms	Bms-830216
Status
Molecule Category	UNKNOWN
UNII	ISL723GVQ8

Synonyms

Bms-830216

Status

Molecule Category

UNKNOWN

UNII

ISL723GVQ8


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


InChI Key	YDTUJCNTIMWHPJ-NRFANRHFSA-N
Smiles	COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
InChI	InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1

InChI Key

YDTUJCNTIMWHPJ-NRFANRHFSA-N

Smiles

COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1

InChI

InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1

Property Name	Value
Molecular Formula	C24H22ClN2O7PS
Molecular Weight	548.94
AlogP	5.04
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	120.11
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H22ClN2O7PS

Molecular Weight

548.94

AlogP

5.04

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

120.11

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL2147475
DrugBank	DB14787
FDA SRS	ISL723GVQ8
PubChem	44539266
SureChEMBL	SCHEMBL2278190

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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-830216

Structure

Physicochemical Descriptors

Cross References