7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Introduction

CAS No. :	213743-31-8	MDL No. :	MFCD04974490
Formula :	C23H22N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMETVQKSDIOGPX-UHFFFAOYSA-N
M.W :	370.45	Pubchem ID :	6603792
Synonyms :	KIN 001-51;LCK Inhibitor;KIN001 051, Lck Inhibitor;KIN001-051;RK-24466​;Lymphocyte-specific Protein Tyrosine Kinase;C8863;Lck inhibitor C 8863	Chemical Name :	7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.26
TPSA :	65.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00178 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.7
Solubility :	0.00074 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000217 mg/ml ; 0.0000000586 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

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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