Compound information

Natural Products
ZC2211043
Molecular Formula
C19H22ClN3O2
Molecular Weight
359.140054624 g/mol
Structure
IUPAC Name
4-[(3-chlorophenyl)methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H22ClN3O2/c1-25-18-7-3-6-17(13-18)21-19(24)23-10-8-22(9-11-23)14-15-4-2-5-16(20)12-15/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChI Key
GYRHUWIFZZAYNE-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1
Source
ZINC000020274445

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 3.657
LogS -3.895 LogD 4.006


Absorption

Property Value Property Value
Pgp inhibitor 0.963 Pgp substrate 0.501
HIA 0.968 F20 % 0.993
F30 % 0.955 Caco-2 -4.768
MDCK -4.74


Distribution

Property Value Property Value
BBB Penetration 0.758 PPB 96.949
VD 1.258 Fu 1.351


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.021 CYP1A2 substrate 0.747
CYP2A6 substrate 0.693 CYP2B6 substrate 0.553
CYP2C19 inhibitor 0.987 CYP2C19 substrate 0.963
CYP2C8 substrate 0.88 CYP2C9 inhibitor 0.512
CYP2C9 substrate 0.023 CYP2D6 inhibitor 0.977
CYP2D6 substrate 0.982 CYP2E1 substrate 0.602
CYP3A4 inhibitor 0.83 CYP3A4 substrate 0.948


Excretion

Property Value Property Value
T1/2 0.514 CL 10.364


Toxicity

Property Value Property Value
hERG Blockers 0.994 Hepatotoxicity 0.877
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.679
FDAMDD 0.501 Skin Sensitization 0.969
Carcinogenicity 0.024 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.974


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.6 IGC50 3.745
LC50FM 3.618 LC50DM -0.832


Tox21 Pathway

Property Value Property Value
NR-AR 0.343 NR-AR-LBD 0.179
NR-AhR 0.649 NR-Aromatase 0.027
NR-ER 0.358 NR-ER-LBD 0.304
NR-PPAR-gamma 0.155 SR-ARE 0.875
SR-ATAD5 0.391 SR-HSE 0.098
SR-MMP 0.027 SR-p53 0.076


Similar covalent inhibitors

CI000620

Similarity Score: 0.64

CI001030

Similarity Score: 0.58

CI001017

Similarity Score: 0.54

CI001019

Similarity Score: 0.54

CI000772

Similarity Score: 0.53

CI001016

Similarity Score: 0.53

CI001874

Similarity Score: 0.53

CI000773

Similarity Score: 0.52

CI001231

Similarity Score: 0.52

CI001326

Similarity Score: 0.52

CI001012

Similarity Score: 0.51

CI001229

Similarity Score: 0.51

CI001272

Similarity Score: 0.51

CI001854

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.