N1-(7-Chloroquinolin-4-yl)-N2-(2-((7-chloroquinolin-4-yl)amino)ethyl)-N2-methylethane-1,2-diamine tr

Introduction

CAS No. :	1391426-24-6	MDL No. :	MFCD28963913
Formula :	C23H26Cl5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTUYDBHQGOZPQQ-UHFFFAOYSA-N
M.W :	549.75	Pubchem ID :	70673566
Synonyms :	Lys01 trihydrochloride;Lys01;Lys05 (hydrochloride)	Chemical Name :	N1-(7-Chloroquinolin-4-yl)-N2-(2-((7-chloroquinolin-4-yl)amino)ethyl)-N2-methylethane-1,2-diamine trihydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.22
TPSA :	53.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.82
Log Po/w (WLOGP) :	7.57
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	4.82
Consensus Log Po/w :	4.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.1
Solubility :	0.00000441 mg/ml ; 0.000000008 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.78
Solubility :	0.000000911 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.08
Solubility :	0.0000000453 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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