Compound information

Natural Products
ZC1269978
Molecular Formula
C19H28N4O5S
Molecular Weight
424.178040996 g/mol
Structure
IUPAC Name
ethyl 4-[4-(piperidine-1-carbonylamino)phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H28N4O5S/c1-2-28-19(25)22-12-14-23(15-13-22)29(26,27)17-8-6-16(7-9-17)20-18(24)21-10-4-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24)
InChI Key
DTCRRKPJHXOOMH-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)CC1
Source
ZINC000408587539

Warheads

Urea carbonyl
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 3
Heteroatom Count 10 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 99.26 Å2 LogP 2.336
LogS -4.049 LogD 2.292


Absorption

Property Value Property Value
Pgp inhibitor 0.018 Pgp substrate 0.972
HIA 0.961 F20 % 0.293
F30 % 0.11 Caco-2 -4.477
MDCK -5.275


Distribution

Property Value Property Value
BBB Penetration 0.62 PPB 92.763
VD 1.459 Fu 0.794


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.014 CYP1A2 substrate 0.554
CYP2A6 substrate 0.521 CYP2B6 substrate 0.587
CYP2C19 inhibitor 0.519 CYP2C19 substrate 0.768
CYP2C8 substrate 0.666 CYP2C9 inhibitor 0.634
CYP2C9 substrate 0.989 CYP2D6 inhibitor 0.06
CYP2D6 substrate 0.716 CYP2E1 substrate 0.53
CYP3A4 inhibitor 0.027 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.61 CL 3.623


Toxicity

Property Value Property Value
hERG Blockers 0.175 Hepatotoxicity 0.662
Mutagenicity 0.097 Rat Oral Acute Toxicity 0.32
FDAMDD 0.306 Skin Sensitization 0.001
Carcinogenicity 0.839 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.041


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.282 IGC50 2.622
LC50FM -4.545 LC50DM -6.78


Tox21 Pathway

Property Value Property Value
NR-AR 0.242 NR-AR-LBD 0.293
NR-AhR 0.268 NR-Aromatase 0.15
NR-ER 0.288 NR-ER-LBD 0.37
NR-PPAR-gamma 0.161 SR-ARE 0.782
SR-ATAD5 0.353 SR-HSE 0.108
SR-MMP 0.079 SR-p53 0.082


Similar covalent inhibitors

CI001201

Similarity Score: 0.69

CI001097

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CI001170

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CI001110

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CI001167

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CI001098

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CI001193

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CI001108

Similarity Score: 0.52

CI001111

Similarity Score: 0.51

CI001165

Similarity Score: 0.51

CI001166

Similarity Score: 0.51

CI001182

Similarity Score: 0.51

CI001192

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.