Compound information

Natural Products
ZC2213345
Molecular Formula
C19H22ClN3O2
Molecular Weight
359.140054624 g/mol
Structure
IUPAC Name
4-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H22ClN3O2/c1-25-18-7-5-17(6-8-18)21-19(24)23-11-9-22(10-12-23)14-15-3-2-4-16(20)13-15/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChI Key
GKNDRZPNOJFCBK-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
Source
ZINC000020249370

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 3.592
LogS -3.914 LogD 3.836


Absorption

Property Value Property Value
Pgp inhibitor 0.965 Pgp substrate 0.951
HIA 0.968 F20 % 0.988
F30 % 0.92 Caco-2 -4.738
MDCK -4.824


Distribution

Property Value Property Value
BBB Penetration 0.401 PPB 94.889
VD 1.287 Fu 1.331


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.017 CYP1A2 substrate 0.788
CYP2A6 substrate 0.81 CYP2B6 substrate 0.67
CYP2C19 inhibitor 0.961 CYP2C19 substrate 0.957
CYP2C8 substrate 0.921 CYP2C9 inhibitor 0.512
CYP2C9 substrate 0.866 CYP2D6 inhibitor 0.932
CYP2D6 substrate 0.996 CYP2E1 substrate 0.948
CYP3A4 inhibitor 0.389 CYP3A4 substrate 0.979


Excretion

Property Value Property Value
T1/2 0.357 CL 10.876


Toxicity

Property Value Property Value
hERG Blockers 0.996 Hepatotoxicity 0.834
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.739
FDAMDD 0.277 Skin Sensitization 0.963
Carcinogenicity 0.077 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.969


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.651 IGC50 3.983
LC50FM 2.786 LC50DM -2.381


Tox21 Pathway

Property Value Property Value
NR-AR 0.36 NR-AR-LBD 0.194
NR-AhR 0.741 NR-Aromatase 0.03
NR-ER 0.388 NR-ER-LBD 0.347
NR-PPAR-gamma 0.168 SR-ARE 0.882
SR-ATAD5 0.447 SR-HSE 0.098
SR-MMP 0.049 SR-p53 0.163


Similar covalent inhibitors

CI000620

Similarity Score: 0.65

CI001030

Similarity Score: 0.56

CI001012

Similarity Score: 0.54

CI001017

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CI000773

Similarity Score: 0.53

CI000772

Similarity Score: 0.52

CI001019

Similarity Score: 0.52

CI001229

Similarity Score: 0.52

CI001854

Similarity Score: 0.52

CI000774

Similarity Score: 0.51

CI001016

Similarity Score: 0.51

CI001023

Similarity Score: 0.51

CI001231

Similarity Score: 0.51

CI001326

Similarity Score: 0.51

CI001851

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.