N-(tert-Butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benze

Introduction

CAS No. :	936091-26-8	MDL No. :	MFCD12922515
Formula :	C27H36N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOOXLOJCABQBSG-UHFFFAOYSA-N
M.W :	524.68	Pubchem ID :	16722836
Synonyms :	SAR 302503;TG 101348	Chemical Name :	N-(tert-Butyl)-3-((5-methyl-2-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.41
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	151.66
TPSA :	116.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000986 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.94
Solubility :	0.0000596 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.15
Solubility :	0.000000369 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

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