N-rel-(((1r,4r)-4-(((4-Aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)naphthalene-1-sulfonamide

Introduction

CAS No. :	192322-50-2	MDL No. :	MFCD07783999
Formula :	C26H30ClN5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIQDKUNCSVFGHH-UHFFFAOYSA-N
M.W :	512.07	Pubchem ID :	9849276
Synonyms :	CGP71683A;CGP 71683 (hydrochloride);CGP71683 hydrochloride	Chemical Name :	N-rel-(((1r,4r)-4-(((4-Aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)naphthalene-1-sulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.31
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.67
TPSA :	118.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.94
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.72
Solubility :	0.0000981 mg/ml ; 0.000000191 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.2
Solubility :	0.00000322 mg/ml ; 0.0000000063 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.05
Solubility :	0.000000452 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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