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

Introduction

CAS No. :	212141-54-3	MDL No. :	MFCD08458963
Formula :	C20H15ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	346.81	Pubchem ID :	-
Synonyms :	PTK787;ZK-222584;CGP-7978;PTK787/ZK 222584;CGP79787D;ZK-232934;CGP-797870;CGP-79787	Chemical Name :	N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

Physicochemical Properties

Num. heavy atoms :	25
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 :	101.34
TPSA :	50.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00219 mg/ml ; 0.00000631 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00188 mg/ml ; 0.00000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.03
Solubility :	0.000000327 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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