1-((1H-Pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)ami

Introduction

CAS No. :	1857417-13-0	MDL No. :	MFCD28506303
Formula :	C28H27F3N8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DETOMBLLEOZTMZ-UHFFFAOYSA-N
M.W :	564.63	Pubchem ID :	91667931
Synonyms :		Chemical Name :	1-((1H-Pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.98
TPSA :	126.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.75
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	4.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.0000778 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.18
Solubility :	0.00000374 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.39
Solubility :	0.000000228 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.5

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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