N-(6-Methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl

Introduction

CAS No. :	895519-91-2	MDL No. :
Formula :	C30H33F3N8O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSASDYCFROUKTJ-UHFFFAOYSA-N
M.W :	658.69	Pubchem ID :	46910592
Synonyms :	HHGV678 mesylate	Chemical Name :	N-(6-Methyl-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)pyridin-3-yl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide methanesulfonate

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	13.0
Num. H-bond donors :	3.0
Molar Refractivity :	174.75
TPSA :	161.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0948 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.457 mg/ml ; 0.000693 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-10.11
Solubility :	0.0000000517 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

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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