Compound information

Natural Products
ZC2697017
Molecular Formula
C24H25FN4O2
Molecular Weight
420.19615426 g/mol
Structure
IUPAC Name
N-[3-[(4-fluorophenyl)methoxy]phenyl]-4-(4-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C24H25FN4O2/c25-21-6-4-20(5-7-21)18-31-23-3-1-2-22(16-23)27-24(30)29-14-12-28(13-15-29)17-19-8-10-26-11-9-19/h1-11,16H,12-15,17-18H2,(H,27,30)
InChI Key
JINRBOJKQTVJJB-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(OCc2ccc(F)cc2)c1)N1CCN(Cc2ccncc2)CC1
Source
ZINC000040104852

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 3.486
LogS -4.201 LogD 4.042


Absorption

Property Value Property Value
Pgp inhibitor 0.996 Pgp substrate 0.271
HIA 0.967 F20 % 0.992
F30 % 0.982 Caco-2 -5.021
MDCK -5.201


Distribution

Property Value Property Value
BBB Penetration 0.03 PPB 95.218
VD 1.555 Fu 0.984


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.802 CYP1A2 substrate 0.803
CYP2A6 substrate 0.555 CYP2B6 substrate 0.68
CYP2C19 inhibitor 0.97 CYP2C19 substrate 0.931
CYP2C8 substrate 0.953 CYP2C9 inhibitor 0.928
CYP2C9 substrate 0.965 CYP2D6 inhibitor 0.999
CYP2D6 substrate 0.996 CYP2E1 substrate 0.635
CYP3A4 inhibitor 0.975 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.259 CL 11.118


Toxicity

Property Value Property Value
hERG Blockers 0.998 Hepatotoxicity 0.941
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.67
FDAMDD 0.776 Skin Sensitization 0.975
Carcinogenicity 0.03 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.966


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.402 IGC50 3.804
LC50FM -1.774 LC50DM -1.42


Tox21 Pathway

Property Value Property Value
NR-AR 0.332 NR-AR-LBD 0.201
NR-AhR 0.838 NR-Aromatase 0.18
NR-ER 0.498 NR-ER-LBD 0.35
NR-PPAR-gamma 0.176 SR-ARE 0.902
SR-ATAD5 0.403 SR-HSE 0.349
SR-MMP 0.09 SR-p53 0.101


Similar covalent inhibitors

CI001874

Similarity Score: 0.61

CI001853

Similarity Score: 0.56

CI001030

Similarity Score: 0.51

CI001094

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.