2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one

Introduction

CAS No. :	587871-26-9	MDL No. :	MFCD08276985
Formula :	C21H17NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRKYMMUGXMWDAO-UHFFFAOYSA-N
M.W :	395.49	Pubchem ID :	5278396
Synonyms :	​ATM Kinase Inhibitor;ATM Kinase Inhibitor	Chemical Name :	2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.83
TPSA :	93.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00289 mg/ml ; 0.00000732 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000997 mg/ml ; 0.00000252 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000201 mg/ml ; 0.0000000507 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine