N-Cyclopropyl-4-(thiophen-3-yl)-3-(3-(3-(trifluoromethyl)phenyl)ureido)benzenesulfonamide

Introduction

CAS No. :	1432660-47-3	MDL No. :	MFCD26097285
Formula :	C21H18F3N3O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCAWRGNYALGPQH-UHFFFAOYSA-N
M.W :	481.51	Pubchem ID :	71299339
Synonyms :		Chemical Name :	N-Cyclopropyl-4-(thiophen-3-yl)-3-(3-(3-(trifluoromethyl)phenyl)ureido)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.87
TPSA :	123.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	7.31
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00258 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000148 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000421 mg/ml ; 0.0000000088 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.47

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