Compound information

Natural Products
ZC1850298
Molecular Formula
C19H20N6OS
Molecular Weight
380.14193026 g/mol
Structure
IUPAC Name
4-(2-methyl-4-pyridyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C19H20N6OS/c1-14-13-16(7-8-20-14)24-9-11-25(12-10-24)19(26)22-18-21-17(23-27-18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22,23,26)
InChI Key
NLVKIKPXHCWACV-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)ccn1
Source
ZINC000055326825

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 74.25 Å2 LogP 3.402
LogS -4.554 LogD 3.979


Absorption

Property Value Property Value
Pgp inhibitor 0.538 Pgp substrate 0.985
HIA 0.968 F20 % 0.992
F30 % 0.977 Caco-2 -4.548
MDCK -5.218


Distribution

Property Value Property Value
BBB Penetration 0.254 PPB 97.223
VD 0.989 Fu 1.573


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.978 CYP1A2 substrate 0.805
CYP2A6 substrate 0.274 CYP2B6 substrate 0.737
CYP2C19 inhibitor 0.921 CYP2C19 substrate 0.78
CYP2C8 substrate 0.701 CYP2C9 inhibitor 0.975
CYP2C9 substrate 0.465 CYP2D6 inhibitor 0.047
CYP2D6 substrate 0.929 CYP2E1 substrate 0.41
CYP3A4 inhibitor 0.555 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.594 CL 4.129


Toxicity

Property Value Property Value
hERG Blockers 0.33 Hepatotoxicity 0.695
Mutagenicity 0.026 Rat Oral Acute Toxicity 0.228
FDAMDD 0.365 Skin Sensitization 0.728
Carcinogenicity 0.774 Eye Corrosion 0.003
Eye Irritation 0.002 Respiratory Toxicity 0.992


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.447 IGC50 3.006
LC50FM -2.885 LC50DM -6.548


Tox21 Pathway

Property Value Property Value
NR-AR 0.712 NR-AR-LBD 0.316
NR-AhR 0.961 NR-Aromatase 0.028
NR-ER 0.744 NR-ER-LBD 0.341
NR-PPAR-gamma 0.682 SR-ARE 0.892
SR-ATAD5 0.875 SR-HSE 0.137
SR-MMP 0.518 SR-p53 0.447


Similar covalent inhibitors

CI000900

Similarity Score: 0.58

CI000692

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CI000678

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CI000681

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CI000682

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CI000166

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CI000685

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CI000689

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CI000693

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CI000695

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CI000890

Similarity Score: 0.52

CI000894

Similarity Score: 0.52

CI000895

Similarity Score: 0.52

CI000899

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.