Bis(((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-y

Introduction

CAS No. :	906093-29-6	MDL No. :	MFCD23098790
Formula :	C44H65Br5N12O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	1257.72	Pubchem ID :	-
Synonyms :	MP-513 hydrobromide;Teneligliptin hydrobromide anhydrous	Chemical Name :	Bis(((2S,4S)-4-(4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone) pentahydrobromide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.55
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	185.72
TPSA :	81.94 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 :	Yes
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.26
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	3.32

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.47
Solubility :	0.000000282 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.0000013 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.1 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.89

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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