2-((tert-Butylamino)methyl)-5-((7-chloroquinolin-4-yl)amino)phenol dihydrochloride

Introduction

CAS No. :	1010411-21-8	MDL No. :	MFCD16627991
Formula :	C20H24Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDVALKJFXQVZSI-UHFFFAOYSA-N
M.W :	428.78	Pubchem ID :	51071988
Synonyms :	GSK369796 (hydrochloride);GSK369796 Dihydrochloride;N-tert-butylisoquine;GSK369796	Chemical Name :	2-((tert-Butylamino)methyl)-5-((7-chloroquinolin-4-yl)amino)phenol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.28
TPSA :	57.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.12
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.09
Solubility :	0.0000346 mg/ml ; 0.0000000808 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.14
Solubility :	0.0000031 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000499 mg/ml ; 0.0000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

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

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