N-(2-(Diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene)methyl)-1

Introduction

CAS No. :	1129403-56-0	MDL No. :	MFCD30489231
Formula :	C31H33N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	539.69	Pubchem ID :	-
Synonyms :	BBI503	Chemical Name :	N-(2-(Diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	162.89
TPSA :	118.36 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.54
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	7.63
Consensus Log Po/w :	4.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.00051 mg/ml ; 0.000000946 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.11
Solubility :	0.0000418 mg/ml ; 0.0000000774 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.86
Solubility :	0.0000000075 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.38

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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