4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin

Introduction

CAS No. :	1429617-90-2	MDL No. :	MFCD30185014
Formula :	C30H29F3N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDLPXZXBWGJRGK-UHFFFAOYSA-N
M.W :	546.59	Pubchem ID :	71550931
Synonyms :	DDR1-IN-2	Chemical Name :	4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	154.91
TPSA :	65.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000551 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00133 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.85
Solubility :	0.000000774 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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