N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride

Introduction

CAS No. :	130964-39-5	MDL No. :	MFCD00214120
Formula :	C20H22BrCl2N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GELOGQJVGPIKAM-WTVBWJGASA-N
M.W :	519.28	Pubchem ID :	5702541
Synonyms :	H-89 (hydrochloride);Protein Kinase Inhibitor H-89;5-Isoquinolinesulfonamide;H-89 dihydrochloride	Chemical Name :	N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.1
TPSA :	79.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	6.15
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000381 mg/ml ; 0.000000735 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.48
Solubility :	0.000171 mg/ml ; 0.00000033 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000272 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.21

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine