Compound information

Natural Products
ZC869266
Molecular Formula
C19H25N3O5S
Molecular Weight
407.1514919 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(5-oxo-2H-pyrrol-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H25N3O5S/c1-19(2,3)27-18(24)20-11-13-21(14-12-20)28(25,26)16-8-6-15(7-9-16)22-10-4-5-17(22)23/h4-9H,10-14H2,1-3H3
InChI Key
YSJOVRHSZWUVGS-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N3CC=CC3=O)cc2)CC1
Source
ZINC001857793605

Warheads

Acrylamide
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 87.23 Å2 LogP 1.757
LogS -3.865 LogD 2.871


Absorption

Property Value Property Value
Pgp inhibitor 0.043 Pgp substrate 0.251
HIA 0.973 F20 % 0.99
F30 % 0.901 Caco-2 -4.502
MDCK -4.722


Distribution

Property Value Property Value
BBB Penetration 0.718 PPB 91.94
VD 1.168 Fu 0.924


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.064 CYP1A2 substrate 0.424
CYP2A6 substrate 0.462 CYP2B6 substrate 0.574
CYP2C19 inhibitor 0.484 CYP2C19 substrate 0.754
CYP2C8 substrate 0.638 CYP2C9 inhibitor 0.427
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.042
CYP2D6 substrate 0.79 CYP2E1 substrate 0.601
CYP3A4 inhibitor 0.023 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.568 CL 6.866


Toxicity

Property Value Property Value
hERG Blockers 0.444 Hepatotoxicity 0.918
Mutagenicity 0.038 Rat Oral Acute Toxicity 0.286
FDAMDD 0.107 Skin Sensitization 0.07
Carcinogenicity 0.733 Eye Corrosion 0.002
Eye Irritation 0.005 Respiratory Toxicity 0.029


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.563 IGC50 3.407
LC50FM -2.523 LC50DM -1.719


Tox21 Pathway

Property Value Property Value
NR-AR 0.296 NR-AR-LBD 0.375
NR-AhR 0.145 NR-Aromatase 0.041
NR-ER 0.311 NR-ER-LBD 0.437
NR-PPAR-gamma 0.235 SR-ARE 0.839
SR-ATAD5 0.431 SR-HSE 0.379
SR-MMP 0.052 SR-p53 0.136


Similar covalent inhibitors

CI000266

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CI001193

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CI001111

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CI001182

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CI001155

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CI001181

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CI001183

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CI001184

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CI001185

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CI001188

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CI001189

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CI001191

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CI001192

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CI001186

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CI001187

Similarity Score: 0.51

CI001190

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.