EcoDrugPlus


Synonyms	Kp 1461 Kp-1461
Status
Molecule Category	UNKNOWN
UNII	3PEN569TJP

Synonyms

Kp 1461

Kp-1461

Status

Molecule Category

UNKNOWN

UNII

3PEN569TJP


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


InChI Key	SZWIAFVYPPMZML-YNEHKIRRSA-N
Smiles	CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1
InChI	InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1

InChI Key

SZWIAFVYPPMZML-YNEHKIRRSA-N

Smiles

CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1

InChI

InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1

Property Name	Value
Molecular Formula	C16H28N4O6
Molecular Weight	372.42
AlogP	0.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	132.72
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H28N4O6

Molecular Weight

372.42

AlogP

0.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

132.72

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

26.0

Mechanism of Action	Action	Reference
DNA disrupting agent	DISRUPTING AGENT	Other PubMed PMC

Mechanism of Action

Action

Reference

DNA disrupting agent

DISRUPTING AGENT

Other PubMed PMC

Resources	Reference
ChEMBL	CHEMBL4297297
DrugBank	DB05644
FDA SRS	3PEN569TJP
PubChem	51003457

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem


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).

KP-1461

Structure

Physicochemical Descriptors

Bioactivity

Cross References