N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)prop

Introduction

CAS No. :	2070014-87-6	MDL No. :	MFCD30187515
Formula :	C25H35ClN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCEOGAWLKSVXHH-UHFFFAOYSA-N
M.W :	471.04	Pubchem ID :	121230974
Synonyms :	MRT68921 HCl	Chemical Name :	N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.56
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.09
TPSA :	82.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.00107 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0001 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.41
Solubility :	0.0000183 mg/ml ; 0.0000000389 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.71

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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