(E)-1-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-

Introduction

CAS No. :	521984-48-5	MDL No. :	MFCD09265258
Formula :	C28H28ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDKIEBFIMCSCBB-CALJPSDSSA-N
M.W :	489.99	Pubchem ID :	16079005
Synonyms :	SIS3 HCl	Chemical Name :	(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 hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	145.24
TPSA :	56.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	3.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000366 mg/ml ; 0.000000748 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.01
Solubility :	0.000478 mg/ml ; 0.000000975 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.0000071 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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