N-(6-(Isopropylsulfonyl)quinolin-4-yl)benzo[d]thiazol-5-amine

Introduction

CAS No. :	1346546-69-7	MDL No. :	MFCD30481302
Formula :	C19H17N3O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCDBTQNFAPKACC-UHFFFAOYSA-N
M.W :	383.49	Pubchem ID :	54674134
Synonyms :	GSK2399872A;GSK'872	Chemical Name :	N-(6-(Isopropylsulfonyl)quinolin-4-yl)benzo[d]thiazol-5-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.16
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.17
TPSA :	108.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00266 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000231 mg/ml ; 0.000000602 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.0000114 mg/ml ; 0.0000000298 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.06

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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