2,2-Diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-nitrophenyl)thioureido)ethyl)acetamide

Introduction

CAS No. :	905973-89-9	MDL No. :	MFCD09038682
Formula :	C23H18Cl3FN4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLCDNLNLQNYZTK-UHFFFAOYSA-N
M.W :	555.84	Pubchem ID :	6605258
Synonyms :	ATM/ATR Kinase Inhibitor	Chemical Name :	2,2-Diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-nitrophenyl)thioureido)ethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	140.75
TPSA :	131.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	6.08
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000941 mg/ml ; 0.000000169 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.61
Solubility :	0.00000136 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000448 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.33

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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