N-(2-(((2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)pyridin-3-yl)methyl)amino)ethyl)acetamid

Introduction

CAS No. :	1675203-84-5	MDL No. :	MFCD29905455
Formula :	C25H29N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEDPSOYOYVELLZ-UHFFFAOYSA-N
M.W :	419.52	Pubchem ID :	117951478
Synonyms :	Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 2;PD-1/PD-L1 inhibitor 2	Chemical Name :	N-(2-(((2-Methoxy-6-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)pyridin-3-yl)methyl)amino)ethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.11
TPSA :	72.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0155 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00606 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.28
Solubility :	0.000000222 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.47

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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