Compound information

Natural Products
ZC2935364
Molecular Formula
C23H23ClN4O2
Molecular Weight
422.150953656 g/mol
Structure
IUPAC Name
N-[4-(2-chlorophenoxy)phenyl]-4-(4-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C23H23ClN4O2/c24-21-3-1-2-4-22(21)30-20-7-5-19(6-8-20)26-23(29)28-15-13-27(14-16-28)17-18-9-11-25-12-10-18/h1-12H,13-17H2,(H,26,29)
InChI Key
TVDZLBMJRNKYHM-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2ccccc2Cl)cc1)N1CCN(Cc2ccncc2)CC1
Source
ZINC000040104319

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 30 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 3.782
LogS -4.462 LogD 3.841


Absorption

Property Value Property Value
Pgp inhibitor 0.972 Pgp substrate 0.346
HIA 0.938 F20 % 0.977
F30 % 0.904 Caco-2 -4.947
MDCK -5.03


Distribution

Property Value Property Value
BBB Penetration 0.03 PPB 83.173
VD 1.664 Fu 1.32


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.749 CYP1A2 substrate 0.731
CYP2A6 substrate 0.524 CYP2B6 substrate 0.635
CYP2C19 inhibitor 0.908 CYP2C19 substrate 0.664
CYP2C8 substrate 0.848 CYP2C9 inhibitor 0.986
CYP2C9 substrate 0.938 CYP2D6 inhibitor 0.992
CYP2D6 substrate 0.994 CYP2E1 substrate 0.815
CYP3A4 inhibitor 0.533 CYP3A4 substrate 0.992


Excretion

Property Value Property Value
T1/2 0.473 CL 9.67


Toxicity

Property Value Property Value
hERG Blockers 0.957 Hepatotoxicity 0.872
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.766
FDAMDD 0.586 Skin Sensitization 0.979
Carcinogenicity 0.037 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.976


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.308 IGC50 4.394
LC50FM 1.824 LC50DM -4.928


Tox21 Pathway

Property Value Property Value
NR-AR 0.322 NR-AR-LBD 0.26
NR-AhR 0.824 NR-Aromatase 0.408
NR-ER 0.534 NR-ER-LBD 0.503
NR-PPAR-gamma 0.203 SR-ARE 0.913
SR-ATAD5 0.544 SR-HSE 0.447
SR-MMP 0.658 SR-p53 0.54


Similar covalent inhibitors

CI000620

Similarity Score: 0.56

CI001030

Similarity Score: 0.54

CI001853

Similarity Score: 0.54

CI001854

Similarity Score: 0.54

CI001851

Similarity Score: 0.53

CI001874

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.