EcoDrugPlus


Synonyms	Nsi-189 phosphate
Status
Molecule Category	Salt-form
UNII	HX0VO60T62
Parent Compound:	NSI-189

Synonyms

Nsi-189 phosphate

Status

Molecule Category

Salt-form

UNII

HX0VO60T62

Parent Compound:

NSI-189


InChI Key	LWHMGALTTIYPJU-UHFFFAOYSA-N
Smiles	CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O
InChI	InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)

InChI Key

LWHMGALTTIYPJU-UHFFFAOYSA-N

Smiles

CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O

InChI

InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)

Property Name	Value
Molecular Formula	C22H33N4O5P
Molecular Weight	464.5
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	48.47
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H33N4O5P

Molecular Weight

464.5

AlogP

3.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

48.47

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL4297309
FDA SRS	HX0VO60T62
PubChem	50922680

Resources

Reference

ChEMBL

CHEMBL4297309

FDA SRS

HX0VO60T62

PubChem

50922680

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NSI-189 PHOSPHATE

Structure

Physicochemical Descriptors

Cross References