N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonam

Introduction

CAS No. :	918504-65-1	MDL No. :
Formula :	C23H18ClF2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPXBXXGIAQBQNI-UHFFFAOYSA-N
M.W :	489.92	Pubchem ID :	42611257
Synonyms :	PLX4032;RG7204;Brand name: Zelboraf;RO 5185426 RO5185426 Vemurafenib;RO5185426	Chemical Name :	N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.13
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.21
TPSA :	100.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	7.27
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000471 mg/ml ; 0.00000096 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.81
Solubility :	0.000075 mg/ml ; 0.000000153 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.07
Solubility :	0.0000000412 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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