(E)-N'-(1-(5-Chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

Introduction

CAS No. :	1423715-37-0	MDL No. :	MFCD31630770
Formula :	C20H23ClN4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVSQDUZRRVBYLA-HYARGMPZSA-N
M.W :	450.94	Pubchem ID :	135565033
Synonyms :	SP-2577;SP-2577 mesylate	Chemical Name :	(E)-N'-(1-(5-Chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.28
TPSA :	110.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0474 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0252 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00177 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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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