(S)-N-((S)-1-(2-Chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-

Introduction

CAS No. :	1448347-49-6	MDL No. :	MFCD29036964
Formula :	C28H22ClF3N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	582.96	Pubchem ID :	-
Synonyms :	AG-120;Invosidenib	Chemical Name :	(S)-N-((S)-1-(2-Chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	144.84
TPSA :	119.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00287 mg/ml ; 0.00000492 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00163 mg/ml ; 0.0000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.25
Solubility :	0.00000326 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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