Compound information

Natural Products
ZC1007787
Molecular Formula
C17H19N5O2S
Molecular Weight
357.125945848 g/mol
Structure
IUPAC Name
4-(cyclopropanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C17H19N5O2S/c23-15(13-6-7-13)21-8-10-22(11-9-21)17(24)19-16-18-14(20-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19,20,24)
InChI Key
FTLSAQFRMVXYMT-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccccc2)ns1)N1CCN(C(=O)C2CC2)CC1
Source
ZINC000063833831

Warheads

Urea carbonyl
Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 78.43 Å2 LogP 2.271
LogS -3.596 LogD 2.933


Absorption

Property Value Property Value
Pgp inhibitor 0.125 Pgp substrate 0.986
HIA 0.97 F20 % 0.993
F30 % 0.741 Caco-2 -4.469
MDCK -5.153


Distribution

Property Value Property Value
BBB Penetration 0.251 PPB 90.048
VD 0.552 Fu 1.226


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.534 CYP1A2 substrate 0.523
CYP2A6 substrate 0.334 CYP2B6 substrate 0.683
CYP2C19 inhibitor 0.769 CYP2C19 substrate 0.533
CYP2C8 substrate 0.527 CYP2C9 inhibitor 0.879
CYP2C9 substrate 0.378 CYP2D6 inhibitor 0.031
CYP2D6 substrate 0.77 CYP2E1 substrate 0.26
CYP3A4 inhibitor 0.045 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.445 CL 3.466


Toxicity

Property Value Property Value
hERG Blockers 0.121 Hepatotoxicity 0.451
Mutagenicity 0.08 Rat Oral Acute Toxicity 0.406
FDAMDD 0.371 Skin Sensitization 0.58
Carcinogenicity 0.747 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.841


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.161 IGC50 2.506
LC50FM -5.232 LC50DM -3.72


Tox21 Pathway

Property Value Property Value
NR-AR 0.657 NR-AR-LBD 0.243
NR-AhR 0.951 NR-Aromatase 0.026
NR-ER 0.629 NR-ER-LBD 0.335
NR-PPAR-gamma 0.484 SR-ARE 0.825
SR-ATAD5 0.802 SR-HSE 0.161
SR-MMP 0.101 SR-p53 0.259


Similar covalent inhibitors

CI000166

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CI000900

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CI000899

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CI000689

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CI000692

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CI000696

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CI000512

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CI000693

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CI000681

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CI000682

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CI000687

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CI000688

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CI000698

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CI000895

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Similar covalent drugs

No similar covalent drugs found for this compound.