((R)-3-Methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic acid

Introduction

CAS No. :	179324-69-7	MDL No. :	MFCD09056737
Formula :	C19H25BN4O4	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHCH2CH(B(OH)2)NHCOCH(CH2C6H5)NHCOC4H3N2	InChI Key :	GXJABQQUPOEUTA-RDJZCZTQSA-N
M.W :	384.24	Pubchem ID :	387447
Synonyms :	PS-341;LDP-341;MLN 341. US brand name: VELCADE.;MLN341;MG-341;NSC 681239	Chemical Name :	((R)-3-Methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.3
TPSA :	124.44 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.753 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0884 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00722 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P301+P310-P304+P340-P320-P330-P361-P405-P501	UN#:	3249
Hazard Statements:	H300-H310-H330-H372	Packing Group:	Ⅱ
GHS Pictogram:

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