6-((2-((4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotin

Introduction

CAS No. :	1797989-42-4	MDL No. :	MFCD30489757
Formula :	C22H19Cl3N8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCQDMKUZHIGAIB-UHFFFAOYSA-N
M.W :	501.80	Pubchem ID :	71295844
Synonyms :	CT99021 monohydrochloride;CHIR-99021 Monohydrochloride;CT99021 HCl;Laduviglusib HCl	Chemical Name :	6-((2-((4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile monohydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	132.45
TPSA :	115.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.22
Solubility :	0.000304 mg/ml ; 0.000000605 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.26
Solubility :	0.0000274 mg/ml ; 0.0000000546 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.15
Solubility :	0.0000000358 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

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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