2-(8-(Benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(3-(dimethylamino)prop

Introduction

CAS No. :	1235034-55-5	MDL No. :	MFCD29924714
Formula :	C35H32FN5O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOYCFODXNRVBTI-UHFFFAOYSA-N
M.W :	669.79	Pubchem ID :	59447577
Synonyms :		Chemical Name :	2-(8-(Benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(3-(dimethylamino)prop-1-yn-1-yl)-2-fluorophenoxy)propyl)thiazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	186.75
TPSA :	164.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.84
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	6.11
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	7.94
Consensus Log Po/w :	5.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.69
Solubility :	0.000136 mg/ml ; 0.000000202 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.97
Solubility :	0.00000712 mg/ml ; 0.0000000106 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.39
Solubility :	0.0000000272 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.76

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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