Compound information

Natural Products
ZC340119
Molecular Formula
C17H22N4O2
Molecular Weight
314.174275944 g/mol
Structure
IUPAC Name
4-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]benzonitrile
InChI
InChI=1S/C17H22N4O2/c18-13-15-1-3-16(4-2-15)14-19-5-7-20(8-6-19)17(22)21-9-11-23-12-10-21/h1-4H,5-12,14H2
InChI Key
PPJFVDDIBIHAIP-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2CCN(C(=O)N3CCOCC3)CC2)cc1
Source
ZINC000024251261

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 59.81 Å2 LogP 0.836
LogS -2.384 LogD 0.863


Absorption

Property Value Property Value
Pgp inhibitor 0.015 Pgp substrate 0.821
HIA 0.962 F20 % 0.328
F30 % 0.01 Caco-2 -4.453
MDCK -5.339


Distribution

Property Value Property Value
BBB Penetration 0.989 PPB 70.124
VD 0.849 Fu 0.272


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.571
CYP2A6 substrate 0.663 CYP2B6 substrate 0.723
CYP2C19 inhibitor 0.113 CYP2C19 substrate 0.755
CYP2C8 substrate 0.609 CYP2C9 inhibitor 0.128
CYP2C9 substrate 0.012 CYP2D6 inhibitor 0.006
CYP2D6 substrate 0.977 CYP2E1 substrate 0.622
CYP3A4 inhibitor 0.002 CYP3A4 substrate 0.99


Excretion

Property Value Property Value
T1/2 0.459 CL 5.666


Toxicity

Property Value Property Value
hERG Blockers 0.075 Hepatotoxicity 0.977
Mutagenicity 0.012 Rat Oral Acute Toxicity 0.889
FDAMDD 0.704 Skin Sensitization 0.826
Carcinogenicity 0.397 Eye Corrosion 0.145
Eye Irritation 0.179 Respiratory Toxicity 0.15


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.022 IGC50 2.007
LC50FM -3.469 LC50DM -6.541


Tox21 Pathway

Property Value Property Value
NR-AR 0.501 NR-AR-LBD 0.296
NR-AhR 0.01 NR-Aromatase 0.021
NR-ER 0.3 NR-ER-LBD 0.361
NR-PPAR-gamma 0.114 SR-ARE 0.393
SR-ATAD5 0.278 SR-HSE 0.127
SR-MMP 0.009 SR-p53 0.064


Similar covalent inhibitors

CI003466

Similarity Score: 0.52

CI003481

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.