(2S,4R)-1-(2-(3-Acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-

Introduction

CAS No. :	1903768-17-1	MDL No. :	MFCD01018179
Formula :	C26H23BrFN7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIBARDGJJAGJAJ-NQIIRXRSSA-N
M.W :	580.41	Pubchem ID :	118323590
Synonyms :	ACH-4471;ACH-CFDIS;ALXN 2040;ACH-0144471	Chemical Name :	(2S,4R)-1-(2-(3-Acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	145.49
TPSA :	122.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00235 mg/ml ; 0.00000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00164 mg/ml ; 0.00000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.92
Solubility :	0.00000699 mg/ml ; 0.0000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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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