(S)-4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyeth

Introduction

CAS No. :	896720-20-0	MDL No. :	MFCD18433366
Formula :	C24H20Cl2FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUTVMXLIGHTZJC-OAQYLSRUSA-N
M.W :	500.35	Pubchem ID :	11634725
Synonyms :	TCS ERK 11e;Vertex-11e;ERK-11e;TCS Extracellular Signal-Related Kinase 11e;VTX-11e	Chemical Name :	(S)-4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	129.76
TPSA :	102.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000666 mg/ml ; 0.00000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.000129 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.06
Solubility :	0.0000000432 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
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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