AG00DBB8

521984-48-5 | SIS3 Hydrochloride

AG00DBB8

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CAS Number	521984-48-5
Catalog Number	AG00DBB8(AGN-PC-0SCEHL)
Chemical Name	SIS3 Hydrochloride
IUPAC Name	(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one;hydrochloride
InChI	InChI=1S/C28H27N3O3.ClH/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31;/h4-12,14,16-17H,13,15,18H2,1-3H3;1H/b12-11+;
InChI Key	CDKIEBFIMCSCBB-CALJPSDSSA-N
MDL Number	MFCD09265258
Molecular Formula	C28H28ClN3O3
Molecular Weight	489.9932
SMILES	O=C(N1CC2=C(C=C(OC)C(OC)=C2)CC1)/C=C/C3=C(C4=CC=CC=C4)N(C)C5=NC=CC=C53.[H]Cl
Synonyms	SIS3, 521984-48-5, Sis3 HCl, MFCD09265258, (2E)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-propenone hydrochloride, SIS-3, Caneritinib, SIS3(HCl), SCHEMBL6488320, SCHEMBL6488325, CANERITINIB(CI-1033), CHEBI:87461, AOB5022, BCP19304, EX-A1151, s7959, AKOS025147342, SIS3, >=98% (HPLC), powder, CS-5768, ACM521984485, HY-13013, RT-015709, (2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one hydrochloride, (E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one HCl, 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[(2E)-3-(1-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-oxo-2-propenyl]-isoquinoline hydrochloride, isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[(2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-oxo-2-propenyl]-, monohydrochloride, SIS3 hydrochloride, Smad3 Inhibitor, SIS3, Specific Inhibitor of Smad3, CI-1033, A16065,

Complexity	724
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	489.182g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	490g/mol
Monoisotopic Mass	489.182g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	56.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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