NF546

Basic Information

CAS ID: 1006028-37-0
Molecular Formula: C47H44N6Na4O17P4
Molecular Weight: 1184.78 g/mol
Monoisotopic Mass: 1184.162 g/mol
Class: Small Molecule
Natural Product: No
Other Names: Phosphonic acid, P,P',P'',P'''-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino-1,2,4-benzenetriylbis(methylene)]]tetrakis-, sodium salt (1:4)
Analysis: Drug repositioning mechanism analysis

O NH P O OH O- P O OH O- NH O NH O NH O NH O NH P O OH O- P O OH O- Na+ Na+ Na+ Na+

Compound Structure and Identifier

InChI: InChI=1S/C47H48N6O17P4.4Na/c1-27-9-13-33(45(56)50-39-15-11-29(23-71(59,60)61)17-35(39)25-73(65,66)67)21-41(27)52-43(54)31-5-3-7-37(19-31)48-47(58)49-38-8-4-6-32(20-38)44(55)53-42-22-34(14-10-28(42)2)46(57)51-40-16-12-30(24-72(62,63)64)18-36(40)26-74(68,69)70;;;;/h3-22H,23-26H2,1-2H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)(H2,48,49,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70);;;;/q;4*+1/p-4 See All
InChI Key: GSMUPMANKNAMAS-UHFFFAOYSA-J
Smiles: CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)CP(=O)(O)[O-])CP(=O)(O)[O-])NC(=O)C3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)C(=O)NC5=C(C=CC(=C5)C(=O)NC6=C(C=C(C=C6)CP(=O)(O)[O-])CP(=O)(O)[O-])C.[Na+].[Na+].[Na+].[Na+] See All
Molfile:

Related Target

Target ID Name Interaction
T0128 P2Y purinoceptor 11 agonist

Related Fibrosis Property

Reference Record 1

PubMed ID 28616713 Target ID T0128
Uniprot ID P2Y purinoceptor 11 Name P2Y purinoceptor 11
Model vitro Fibrosis Disease Fibrosis
Process I
Process II EMT
Process III
Mechanism

Related Link

PubChem: 73755075
ChEMBL: