EcoDrugPlus


Synonyms	Cep 9722 Cep-9722
Status
Molecule Category	UNKNOWN
UNII	B68083E4YG

Synonyms

Cep 9722

Cep-9722

Status

Molecule Category

UNKNOWN

UNII

B68083E4YG


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


InChI Key	CTLOSZHDGZLOQE-UHFFFAOYSA-N
Smiles	COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4
InChI	InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3

InChI Key

CTLOSZHDGZLOQE-UHFFFAOYSA-N

Smiles

COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4

InChI

InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3

Property Name	Value
Molecular Formula	C24H26N4O3
Molecular Weight	418.5
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	68.88
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H26N4O3

Molecular Weight

418.5

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

68.88

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4297461
DrugBank	DB14882
FDA SRS	B68083E4YG
PubChem	24780387
SureChEMBL	SCHEMBL3359996

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).

CEP-9722

Structure

Physicochemical Descriptors

Cross References