1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-aminoethanol;3-[(5E)-5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid

2.1.2 InChI

InChI=1S/C25H22N4O4.C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;3-1-2-4/h4-13,27-28H,1-3H3,(H,32,33);4H,1-3H2/b26-21+;

2.1.3 InChI Key

VVELSMNEFTWNAS-HCPJHKKFSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)NN=C3C=CC=C(C3=O)C4=CC(=CC=C4)C(=O)O)C.C(CO)N

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N/N=C/3\C=CC=C(C3=O)C4=CC(=CC=C4)C(=O)O)C.C(CO)N

2.2 Create Date

2013-09-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉N₅O₅
Molecular Weight	503.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	503.21686904 g/mol
Monoisotopic Mass	503.21686904 g/mol
Topological Polar Surface Area	157 A^2
Heavy Atom Count	37
Formal Charge	0
Complexity	974
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	PROMACTA
Active Ingredient	ELTROMBOPAG OLAMINE
Company	NOVARTIS PHARMS CORP (Application Number: N022291. Patents: 6280959, 6280959PED, 7160870, 7160870PED, 7332481, 7332481PED, 7452874, 7452874PED, 7473686, 7473686PED, 7547719, 7547719PED, 7790704, 7790704PED, 7795293, 7795293PED, 8052993, 8052993PED, 8052994, 8052994PED, 8052995, 8052995PED, 8062665, 8062665PED, 8071129, 8071129PED, 8828430, 8828430PED)

CHEMBL461806

CHEMBL461806

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