Compound information

Natural Products
ZC1446285
Molecular Formula
C17H23N5O2S
Molecular Weight
361.157245976 g/mol
Structure
IUPAC Name
N-(3-ethoxyphenyl)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C17H23N5O2S/c1-3-15-19-17(25-20-15)22-10-8-21(9-11-22)16(23)18-13-6-5-7-14(12-13)24-4-2/h5-7,12H,3-4,8-11H2,1-2H3,(H,18,23)
InChI Key
WIALNSZDBPHRIW-UHFFFAOYSA-N
SMILES
CCOc1cccc(NC(=O)N2CCN(c3nc(CC)ns3)CC2)c1
Source
ZINC000175347546

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 70.59 Å2 LogP 3.583
LogS -4.801 LogD 3.433


Absorption

Property Value Property Value
Pgp inhibitor 0.511 Pgp substrate 0.029
HIA 0.959 F20 % 0.994
F30 % 0.969 Caco-2 -4.719
MDCK -4.755


Distribution

Property Value Property Value
BBB Penetration 0.074 PPB 96.547
VD 0.869 Fu 1.474


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.656 CYP1A2 substrate 0.74
CYP2A6 substrate 0.411 CYP2B6 substrate 0.714
CYP2C19 inhibitor 0.978 CYP2C19 substrate 0.819
CYP2C8 substrate 0.673 CYP2C9 inhibitor 0.721
CYP2C9 substrate 0.355 CYP2D6 inhibitor 0.212
CYP2D6 substrate 0.859 CYP2E1 substrate 0.341
CYP3A4 inhibitor 0.169 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.726 CL 4.847


Toxicity

Property Value Property Value
hERG Blockers 0.973 Hepatotoxicity 0.517
Mutagenicity 0.287 Rat Oral Acute Toxicity 0.295
FDAMDD 0.845 Skin Sensitization 0.05
Carcinogenicity 0.987 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.979


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.59 IGC50 2.964
LC50FM -0.657 LC50DM -5.25


Tox21 Pathway

Property Value Property Value
NR-AR 0.333 NR-AR-LBD 0.208
NR-AhR 0.687 NR-Aromatase 0.025
NR-ER 0.631 NR-ER-LBD 0.272
NR-PPAR-gamma 0.361 SR-ARE 0.866
SR-ATAD5 0.715 SR-HSE 0.086
SR-MMP 0.033 SR-p53 0.129


Similar covalent inhibitors

CI000684

Similarity Score: 0.60

CI000678

Similarity Score: 0.53

CI000680

Similarity Score: 0.51

CI000686

Similarity Score: 0.51

CI000695

Similarity Score: 0.51

CI000697

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.