5-(4-Chlorophenyl)-N-(4-(piperazin-1-yl)phenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide hydrochlor

Introduction

CAS No. :	1314118-94-9	MDL No. :	MFCD29472226
Formula :	C27H26Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZDOSXSDARWKGX-UHFFFAOYSA-N
M.W :	509.43	Pubchem ID :	70681199
Synonyms :	MK2 Inhibitor IV;MK2-IN-1 hydrochloride;MK2-IN-1;MK 25	Chemical Name :	5-(4-Chlorophenyl)-N-(4-(piperazin-1-yl)phenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.88
TPSA :	61.61 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 :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.4
Solubility :	0.000203 mg/ml ; 0.000000399 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.41
Solubility :	0.0002 mg/ml ; 0.000000392 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.44
Solubility :	0.000000183 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

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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