4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide hydrochloride

Introduction

CAS No. :	902135-91-5	MDL No. :	MFCD14636428
Formula :	C16H18Cl3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAOFPNGYBWGKCO-UHFFFAOYSA-N
M.W :	418.71	Pubchem ID :	25033099
Synonyms :	AT7519 (hydrochloride);AT7519 Hydrochloride	Chemical Name :	4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	106.61
TPSA :	98.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0136 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00299 mg/ml ; 0.00000714 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.00031 mg/ml ; 0.00000074 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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