Compound information

Natural Products
ZC680162
Molecular Formula
C18H26N4O5S
Molecular Weight
410.162390932 g/mol
Structure
IUPAC Name
ethyl 4-[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C18H26N4O5S/c1-2-27-18(24)21-11-13-22(14-12-21)28(25,26)16-7-5-15(6-8-16)19-17(23)20-9-3-4-10-20/h5-8H,2-4,9-14H2,1H3,(H,19,23)
InChI Key
MOTUJGFROKUDAZ-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)CC1
Source
ZINC000006702506

Warheads

Urea carbonyl
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 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 1.857
LogS -3.746 LogD 1.855


Absorption

Property Value Property Value
Pgp inhibitor 0.016 Pgp substrate 0.972
HIA 0.961 F20 % 0.267
F30 % 0.114 Caco-2 -4.477
MDCK -5.177


Distribution

Property Value Property Value
BBB Penetration 0.582 PPB 89.636
VD 1.571 Fu 0.727


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.015 CYP1A2 substrate 0.553
CYP2A6 substrate 0.517 CYP2B6 substrate 0.588
CYP2C19 inhibitor 0.423 CYP2C19 substrate 0.773
CYP2C8 substrate 0.673 CYP2C9 inhibitor 0.621
CYP2C9 substrate 0.997 CYP2D6 inhibitor 0.049
CYP2D6 substrate 0.703 CYP2E1 substrate 0.57
CYP3A4 inhibitor 0.016 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.613 CL 3.731


Toxicity

Property Value Property Value
hERG Blockers 0.101 Hepatotoxicity 0.678
Mutagenicity 0.111 Rat Oral Acute Toxicity 0.31
FDAMDD 0.261 Skin Sensitization 0.001
Carcinogenicity 0.827 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.03


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.354 IGC50 2.568
LC50FM -5.362 LC50DM -7.119


Tox21 Pathway

Property Value Property Value
NR-AR 0.258 NR-AR-LBD 0.317
NR-AhR 0.263 NR-Aromatase 0.075
NR-ER 0.263 NR-ER-LBD 0.371
NR-PPAR-gamma 0.146 SR-ARE 0.762
SR-ATAD5 0.351 SR-HSE 0.093
SR-MMP 0.042 SR-p53 0.073


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CI001183

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CI001184

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CI001185

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CI001190

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Similar covalent drugs

No similar covalent drugs found for this compound.