2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl dihydrogen phospha

Introduction

CAS No. :	1579965-12-0	MDL No. :	MFCD30489430
Formula :	C21H23N4O7PS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJLYDVMFNHZMLV-UHFFFAOYSA-N
M.W :	538.53	Pubchem ID :	73386708
Synonyms :	GSK2983559;compound 3;RIPK2-IN-1;RIP2 kinase inhibitor 1	Chemical Name :	2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl dihydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.18
TPSA :	207.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.55

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.02 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000283 mg/ml ; 0.000000525 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.000155 mg/ml ; 0.000000288 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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