EcoDrugPlus


Synonyms	J3.046.690J Otaplimastat Sp-8203
Status
Molecule Category	UNKNOWN
UNII	UYE03B60KA

Synonyms

J3.046.690J

Otaplimastat

Sp-8203

Status

Molecule Category

UNKNOWN

UNII

UYE03B60KA


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


InChI Key	SJZBPVOSFYUHFV-UHFFFAOYSA-N
Smiles	CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChI	InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)

InChI Key

SJZBPVOSFYUHFV-UHFFFAOYSA-N

Smiles

CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O

InChI

InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)

Property Name	Value
Molecular Formula	C28H34N6O5
Molecular Weight	534.62
AlogP	1.39
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	142.06
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C28H34N6O5

Molecular Weight

534.62

AlogP

1.39

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

142.06

Molecular species

BASE

Aromatic Rings

4.0

Heavy Atoms

39.0

Resources	Reference
ChEMBL	CHEMBL4297642
DrugBank	DB11670
FDA SRS	UYE03B60KA
PubChem	44229378
SureChEMBL	SCHEMBL2858656

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).

OTAPLIMASTAT

Structure

Physicochemical Descriptors

Cross References