Compound information

Natural Products
ZC2211579
Molecular Formula
C19H22ClN3O2
Molecular Weight
359.140054624 g/mol
Structure
IUPAC Name
4-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H22ClN3O2/c1-25-18-4-2-3-17(13-18)21-19(24)23-11-9-22(10-12-23)14-15-5-7-16(20)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChI Key
UDDLSAUOSWKCBV-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
Source
ZINC000020274439

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 3.655
LogS -3.944 LogD 3.901


Absorption

Property Value Property Value
Pgp inhibitor 0.976 Pgp substrate 0.617
HIA 0.968 F20 % 0.993
F30 % 0.923 Caco-2 -4.814
MDCK -4.837


Distribution

Property Value Property Value
BBB Penetration 0.421 PPB 94.419
VD 1.268 Fu 1.304


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.29 CYP1A2 substrate 0.8
CYP2A6 substrate 0.768 CYP2B6 substrate 0.712
CYP2C19 inhibitor 0.967 CYP2C19 substrate 0.955
CYP2C8 substrate 0.918 CYP2C9 inhibitor 0.474
CYP2C9 substrate 0.799 CYP2D6 inhibitor 0.99
CYP2D6 substrate 0.998 CYP2E1 substrate 0.835
CYP3A4 inhibitor 0.749 CYP3A4 substrate 0.954


Excretion

Property Value Property Value
T1/2 0.321 CL 10.426


Toxicity

Property Value Property Value
hERG Blockers 0.997 Hepatotoxicity 0.692
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.735
FDAMDD 0.407 Skin Sensitization 0.957
Carcinogenicity 0.031 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.957


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.59 IGC50 3.696
LC50FM 2.704 LC50DM -1.435


Tox21 Pathway

Property Value Property Value
NR-AR 0.333 NR-AR-LBD 0.182
NR-AhR 0.676 NR-Aromatase 0.027
NR-ER 0.358 NR-ER-LBD 0.338
NR-PPAR-gamma 0.152 SR-ARE 0.877
SR-ATAD5 0.395 SR-HSE 0.102
SR-MMP 0.035 SR-p53 0.091


Similar covalent inhibitors

CI000620

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CI001030

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CI000772

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CI001017

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CI001019

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CI001854

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CI000773

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CI001016

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CI001231

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CI001326

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CI001012

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CI000774

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CI001023

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CI001229

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CI001851

Similarity Score: 0.52

CI001997

Similarity Score: 0.51

CI003400

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.