N-(4-((3-Bromophenyl)amino)quinazolin-6-yl)but-2-ynamide

Introduction

CAS No. :	194423-06-8	MDL No. :	MFCD02179194
Formula :	C18H13BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTYYWOYVBXILOJ-UHFFFAOYSA-N
M.W :	381.23	Pubchem ID :	2776
Synonyms :	EKI-785;WAY-EKI 785;EKB-785	Chemical Name :	N-(4-((3-Bromophenyl)amino)quinazolin-6-yl)but-2-ynamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.87
TPSA :	66.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00287 mg/ml ; 0.00000753 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00156 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.16
Solubility :	0.0000266 mg/ml ; 0.0000000697 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine