(S)-Methyl (1-((4-(3-(5-chloro-2-fluoro-3-(methylsulfonamido)phenyl)-1-isopropyl-1H-pyrazol-4-yl)pyr

Introduction

CAS No. :	1269440-17-6	MDL No. :	MFCD25976758
Formula :	C22H27ClFN7O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMJCXYNUCSMDBY-ZDUSSCGKSA-N
M.W :	540.01	Pubchem ID :	50922675
Synonyms :	LGX818	Chemical Name :	(S)-Methyl (1-((4-(3-(5-chloro-2-fluoro-3-(methylsulfonamido)phenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	135.81
TPSA :	148.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0166 mg/ml ; 0.0000307 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00182 mg/ml ; 0.00000338 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000143 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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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