3-((1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(triflu

Introduction

CAS No. :	1257628-77-5	MDL No. :	MFCD26142930
Formula :	C29H27F3N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZKBVRDEOITLRB-UHFFFAOYSA-N
M.W :	532.56	Pubchem ID :	51038269
Synonyms :		Chemical Name :	3-((1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.0
TPSA :	77.15 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	4.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000505 mg/ml ; 0.000000947 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.91
Solubility :	0.00065 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.29
Solubility :	0.000000275 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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