8-Bromo-2-((1-methylpiperidin-4-yl)amino)-4-((4-phenoxyphenyl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one

Introduction

CAS No. :	1457983-28-6	MDL No. :	MFCD28167815
Formula :	C25H25BrN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXWMIXPJPNCXQQ-UHFFFAOYSA-N
M.W :	521.41	Pubchem ID :	78357765
Synonyms :	G-749	Chemical Name :	8-Bromo-2-((1-methylpiperidin-4-yl)amino)-4-((4-phenoxyphenyl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	141.96
TPSA :	95.17 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	4.93
Log Po/w (WLOGP) :	4.55
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000286 mg/ml ; 0.000000548 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.67
Solubility :	0.000113 mg/ml ; 0.000000216 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.000000279 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

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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