Compound information

Natural Products
ZC2029769
Molecular Formula
C23H30N4O3S
Molecular Weight
442.20386182 g/mol
Structure
IUPAC Name
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]piperidine-1-carboxamide
InChI
InChI=1S/C23H30N4O3S/c28-23(26-13-5-2-6-14-26)24-21-9-11-22(12-10-21)31(29,30)27-17-15-25(16-18-27)19-20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-19H2,(H,24,28)
InChI Key
ZEIIAACELARQIR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCC1
Source
ZINC000408597553

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 72.96 Å2 LogP 3.31
LogS -4.453 LogD 3.282


Absorption

Property Value Property Value
Pgp inhibitor 0.057 Pgp substrate 0.988
HIA 0.965 F20 % 0.967
F30 % 0.318 Caco-2 -4.787
MDCK -5.345


Distribution

Property Value Property Value
BBB Penetration 0.906 PPB 93.7
VD 1.338 Fu 1.089


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.014 CYP1A2 substrate 0.627
CYP2A6 substrate 0.61 CYP2B6 substrate 0.675
CYP2C19 inhibitor 0.751 CYP2C19 substrate 0.645
CYP2C8 substrate 0.761 CYP2C9 inhibitor 0.735
CYP2C9 substrate 0.818 CYP2D6 inhibitor 0.873
CYP2D6 substrate 0.993 CYP2E1 substrate 0.363
CYP3A4 inhibitor 0.08 CYP3A4 substrate 0.964


Excretion

Property Value Property Value
T1/2 0.366 CL 10.281


Toxicity

Property Value Property Value
hERG Blockers 0.824 Hepatotoxicity 0.596
Mutagenicity 0.013 Rat Oral Acute Toxicity 0.475
FDAMDD 0.487 Skin Sensitization 0.304
Carcinogenicity 0.02 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.577


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.322 IGC50 3.664
LC50FM -4.013 LC50DM -5.728


Tox21 Pathway

Property Value Property Value
NR-AR 0.139 NR-AR-LBD 0.308
NR-AhR 0.482 NR-Aromatase 0.523
NR-ER 0.198 NR-ER-LBD 0.333
NR-PPAR-gamma 0.141 SR-ARE 0.867
SR-ATAD5 0.337 SR-HSE 0.144
SR-MMP 0.264 SR-p53 0.098


Similar covalent inhibitors

CI001099

Similarity Score: 0.52

CI001101

Similarity Score: 0.52

CI001097

Similarity Score: 0.51

CI001110

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.