1-(1-((2-Aminopyridin-4-yl)methyl)-1H-indol-4-yl)-3-(5-bromo-2-methoxyphenyl)urea

Introduction

CAS No. :	900573-88-8	MDL No. :	MFCD26142530
Formula :	C22H20BrN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXBFYBLSJMEBEP-UHFFFAOYSA-N
M.W :	466.33	Pubchem ID :	11691242
Synonyms :	CGI1842	Chemical Name :	1-(1-((2-Aminopyridin-4-yl)methyl)-1H-indol-4-yl)-3-(5-bromo-2-methoxyphenyl)urea

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.09
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.8
TPSA :	94.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00549 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.06
Solubility :	0.00408 mg/ml ; 0.00000876 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.0000041 mg/ml ; 0.0000000088 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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