N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloride

Introduction

CAS No. :	212141-51-0	MDL No. :	MFCD08458964
Formula :	C20H17Cl3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZUQEHCMDUSRLH-UHFFFAOYSA-N
M.W :	419.73	Pubchem ID :	22386467
Synonyms :	CGP-797870 dihydrochloride;ZK-222584 dihydrochloride;CGP-7978.;PTK787/ZK 222584;CGP79787D;ZK-232934;CGP-797870;ZK 222584;PTK/ZK;PTK787;CGP 79787;Vatalanib (hydrochloride);ZK 222584 2HCl;PTK787 dihydrochloride;Vatalanib dihydrochloride	Chemical Name :	N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.27
TPSA :	50.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	6.62
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.62
Solubility :	0.000101 mg/ml ; 0.000000241 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000487 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.03
Solubility :	0.000000396 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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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