6-Chloro-N4-(3,5-difluoro-4-((3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)pyrimidine-2,4-diami

Introduction

CAS No. :	867017-68-3	MDL No. :	MFCD15528941
Formula :	C18H13ClF2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRSGWEVTVGZDFC-UHFFFAOYSA-N
M.W :	402.79	Pubchem ID :	11524200
Synonyms :	ROCK-IN-2;Azaindole 1;TC-S 7001	Chemical Name :	6-Chloro-N4-(3,5-difluoro-4-((3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.04
TPSA :	101.74 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	5.56
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.0022 mg/ml ; 0.00000547 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.00038 mg/ml ; 0.000000943 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000309 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

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:

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