(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one

Introduction

CAS No. :	870281-82-6	MDL No. :	MFCD19443647
Formula :	C22H18FN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFSDAJWBUCMOAH-HNNXBMFYSA-N
M.W :	415.42	Pubchem ID :	11625818
Synonyms :	CAL-101;GS-1101;GS-1101, Idelalisib.	Chemical Name :	(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.95
TPSA :	101.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00409 mg/ml ; 0.00000984 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00129 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.29
Solubility :	0.00000212 mg/ml ; 0.0000000051 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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