Compound information

Natural Products
ZC2583557
Molecular Formula
C19H21Cl2N3O2
Molecular Weight
393.101082272 g/mol
Structure
IUPAC Name
N-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C19H21Cl2N3O2/c1-26-16-4-2-3-14(11-16)13-23-7-9-24(10-8-23)19(25)22-18-6-5-15(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChI Key
ALAFUQJMXGKQAP-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1
Source
ZINC000017080518

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 4.053
LogS -4.457 LogD 4.028


Absorption

Property Value Property Value
Pgp inhibitor 0.923 Pgp substrate 0.618
HIA 0.966 F20 % 0.985
F30 % 0.92 Caco-2 -4.589
MDCK -4.648


Distribution

Property Value Property Value
BBB Penetration 0.615 PPB 99.033
VD 1.671 Fu 1.647


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.013 CYP1A2 substrate 0.763
CYP2A6 substrate 0.812 CYP2B6 substrate 0.62
CYP2C19 inhibitor 0.977 CYP2C19 substrate 0.952
CYP2C8 substrate 0.912 CYP2C9 inhibitor 0.79
CYP2C9 substrate 0.323 CYP2D6 inhibitor 0.992
CYP2D6 substrate 0.985 CYP2E1 substrate 0.868
CYP3A4 inhibitor 0.683 CYP3A4 substrate 0.992


Excretion

Property Value Property Value
T1/2 0.289 CL 9.601


Toxicity

Property Value Property Value
hERG Blockers 0.997 Hepatotoxicity 0.716
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.674
FDAMDD 0.366 Skin Sensitization 0.423
Carcinogenicity 0.022 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.947


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.919 IGC50 3.972
LC50FM 3.445 LC50DM -0.613


Tox21 Pathway

Property Value Property Value
NR-AR 0.393 NR-AR-LBD 0.208
NR-AhR 0.636 NR-Aromatase 0.035
NR-ER 0.359 NR-ER-LBD 0.329
NR-PPAR-gamma 0.175 SR-ARE 0.879
SR-ATAD5 0.397 SR-HSE 0.101
SR-MMP 0.024 SR-p53 0.176


Similar covalent inhibitors

CI001851

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CI001229

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CI001852

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CI000774

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CI000775

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CI001018

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CI001022

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Similar covalent drugs

No similar covalent drugs found for this compound.