2-(5-(5-Bromo-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)succinic acid

Introduction

CAS No. :	301356-95-6	MDL No. :	MFCD00366372
Formula :	C15H9BrN2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMZWNADQRDCKII-UHFFFAOYSA-N
M.W :	457.28	Pubchem ID :	3800971
Synonyms :	BCL6 inhibitor	Chemical Name :	2-(5-(5-Bromo-2-oxoindolin-3-ylidene)-4-oxo-2-thioxothiazolidin-3-yl)succinic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	107.22
TPSA :	181.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.136 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (Ali) :	-4.92
Solubility :	0.00553 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.419 mg/ml ; 0.000916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

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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