N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-yl)amino)-4-methoxy-2-morph

Introduction

CAS No. :	1903008-80-9	MDL No. :	MFCD31728331
Formula :	C30H34N8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRMJMHOQSALEJJ-UHFFFAOYSA-N
M.W :	554.64	Pubchem ID :	121269225
Synonyms :	YH25448;GNS-1480	Chemical Name :	N-(5-((4-(4-((Dimethylamino)methyl)-3-phenyl-1H-pyrazol-1-yl)pyrimidin-2-yl)amino)-4-methoxy-2-morpholinophenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	162.47
TPSA :	109.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.34
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.0045 mg/ml ; 0.00000811 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00247 mg/ml ; 0.00000445 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.00000278 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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