2-(4-(4-((3-((2-Methylbenzo[d]thiazol-6-yl)amino)-3-oxopropyl)amino)-4-oxobutyl)benzyl)malonic acid

Introduction

CAS No. :	1370290-34-8	MDL No. :	MFCD29913759
Formula :	C25H27N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGFJAJFBGVAOFW-UHFFFAOYSA-N
M.W :	497.56	Pubchem ID :	56844254
Synonyms :	AZ-33;LDHA Inhibitor 33	Chemical Name :	2-(4-(4-((3-((2-Methylbenzo[d]thiazol-6-yl)amino)-3-oxopropyl)amino)-4-oxobutyl)benzyl)malonic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	133.35
TPSA :	173.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0308 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.00024 mg/ml ; 0.000000482 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000593 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.37

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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