4-Amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-car

Introduction

CAS No. :	1446113-23-0	MDL No. :	MFCD31731098
Formula :	C23H16ClFN6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVCQTKNUUQOELD-UHFFFAOYSA-N
M.W :	478.93	Pubchem ID :	89655386
Synonyms :	HM95573;GDC-5573;RG6185	Chemical Name :	4-Amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	130.81
TPSA :	134.06 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	6.16
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	4.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.15
Solubility :	0.000337 mg/ml ; 0.000000704 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.49
Solubility :	0.0000154 mg/ml ; 0.0000000322 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.76
Solubility :	0.000000084 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

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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