N-(3-((5-Cyclopropyl-2-((3-(morpholinomethyl)phenyl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecar

Introduction

CAS No. :	1190378-57-4	MDL No. :	MFCD19443643
Formula :	C26H36N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKBGBACORPRCGG-UHFFFAOYSA-N
M.W :	464.60	Pubchem ID :	44464263
Synonyms :	IKKε/TBK1 Inhibitor II	Chemical Name :	N-(3-((5-Cyclopropyl-2-((3-(morpholinomethyl)phenyl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.58
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.86
TPSA :	91.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.0092 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00114 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.0000178 mg/ml ; 0.0000000384 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.77

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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