(S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pipera

Introduction

CAS No. :	1703793-34-3	MDL No. :	MFCD31544325
Formula :	C26H27FN10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWYRIWUZIJHQKQ-SANMLTNESA-N
M.W :	498.56	Pubchem ID :	118023034
Synonyms :	BLU-285	Chemical Name :	(S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethan-1-amine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	144.37
TPSA :	106.29 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 :	Yes
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0254 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.71
Solubility :	0.0965 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000656 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.34

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