((1S,2S,4R)-4-(4-(((S)-2,3-Dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycy

Introduction

CAS No. :	905579-51-3	MDL No. :	MFCD17215201
Formula :	C21H25N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPUQHZXIXSTTDU-QXGSTGNESA-N
M.W :	443.52	Pubchem ID :	16720766
Synonyms :	MLN4924	Chemical Name :	((1S,2S,4R)-4-(4-(((S)-2,3-Dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.08
TPSA :	140.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.106 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0238 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0112 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.34

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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