2-(5-((7-(3-(Ethyl(2-hydroxyethyl)amino)propoxy)quinazolin-4-yl)amino)-1H-pyrazol-3-yl)-N-(3-fluorop

Introduction

CAS No. :	722544-51-6	MDL No. :	MFCD17392583
Formula :	C26H30FN7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYZOGCMHVIGURT-UHFFFAOYSA-N
M.W :	507.56	Pubchem ID :	16007391
Synonyms :	AZD1152-HQPA;AZD2811;Defosbarasertib;Barasertib;INH-34	Chemical Name :	2-(5-((7-(3-(Ethyl(2-hydroxyethyl)amino)propoxy)quinazolin-4-yl)amino)-1H-pyrazol-3-yl)-N-(3-fluorophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.31
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	139.38
TPSA :	128.29 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0215 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00222 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.07
Solubility :	0.000000435 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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