2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide

Introduction

CAS No. :	1316214-52-4	MDL No. :	MFCD22666356
Formula :	C24H27N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGZYDVAGYRLSKP-UHFFFAOYSA-N
M.W :	433.50	Pubchem ID :	53340666
Synonyms :	ACY-1215;Rocilinostat;ACY-63	Chemical Name :	2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.28
TPSA :	107.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0249 mg/ml ; 0.0000575 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00191 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.77
Solubility :	0.00000738 mg/ml ; 0.000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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