(S)-7-(1-Acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-c

Introduction

CAS No. :	1691249-45-2	MDL No. :	MFCD31567461
Formula :	C27H29N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNOAOAWBMHREKO-QFIPXVFZSA-N
M.W :	471.55	Pubchem ID :	135565884
Synonyms :	BGB-3111	Chemical Name :	(S)-7-(1-Acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.35
TPSA :	102.48 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00597 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00193 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000321 mg/ml ; 0.000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.32

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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