N-((3-Fluoro-4-((2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-

Introduction

CAS No. :	875337-44-3	MDL No. :	MFCD17779287
Formula :	C26H20FN5O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFICVEHDQUKCEA-UHFFFAOYSA-N
M.W :	517.60	Pubchem ID :	24901704
Synonyms :	MGCD-265	Chemical Name :	N-((3-Fluoro-4-((2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-phenylacetamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.08
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.78
TPSA :	141.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	4.7

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000428 mg/ml ; 0.000000826 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.62
Solubility :	0.0000125 mg/ml ; 0.0000000242 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.35
Solubility :	0.000000231 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.85

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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