6-(2-Methylbenzo[d]thiazol-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-7(4H)-on

Introduction

CAS No. :	2201057-10-3	MDL No. :	MFCD31657415
Formula :	C31H22N6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTNQNZDNHUAVEI-UHFFFAOYSA-N
M.W :	526.61	Pubchem ID :	137296045
Synonyms :	MAT2A Inhibitor	Chemical Name :	6-(2-Methylbenzo[d]thiazol-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.03
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	157.6
TPSA :	116.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	7.1
Log Po/w (WLOGP) :	7.08
Log Po/w (MLOGP) :	4.61
Log Po/w (SILICOS-IT) :	6.79
Consensus Log Po/w :	5.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.93
Solubility :	0.00000617 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.36
Solubility :	0.00000023 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.12
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

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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