Compound information

Natural Products
ZC892777
Molecular Formula
C14H16FN5OS
Molecular Weight
321.105959352 g/mol
Structure
IUPAC Name
N-(3-fluorophenyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C14H16FN5OS/c1-10-16-14(22-18-10)20-7-5-19(6-8-20)13(21)17-12-4-2-3-11(15)9-12/h2-4,9H,5-8H2,1H3,(H,17,21)
InChI Key
LFNWBGHQGCXZJH-UHFFFAOYSA-N
SMILES
Cc1nsc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
Source
ZINC000072311229

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 61.36 Å2 LogP 2.624
LogS -3.646 LogD 2.778


Absorption

Property Value Property Value
Pgp inhibitor 0.343 Pgp substrate 0.2
HIA 0.967 F20 % 0.993
F30 % 0.984 Caco-2 -4.632
MDCK -4.814


Distribution

Property Value Property Value
BBB Penetration 0.33 PPB 98.866
VD 0.999 Fu 1.546


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.895 CYP1A2 substrate 0.788
CYP2A6 substrate 0.679 CYP2B6 substrate 0.71
CYP2C19 inhibitor 0.876 CYP2C19 substrate 0.878
CYP2C8 substrate 0.777 CYP2C9 inhibitor 0.39
CYP2C9 substrate 0.907 CYP2D6 inhibitor 0.246
CYP2D6 substrate 0.953 CYP2E1 substrate 0.5
CYP3A4 inhibitor 0.067 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.471 CL 3.908


Toxicity

Property Value Property Value
hERG Blockers 0.654 Hepatotoxicity 0.843
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.286
FDAMDD 0.643 Skin Sensitization 0.514
Carcinogenicity 0.976 Eye Corrosion 0.001
Eye Irritation 0.001 Respiratory Toxicity 0.966


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.422 IGC50 2.277
LC50FM -4.039 LC50DM -5.283


Tox21 Pathway

Property Value Property Value
NR-AR 0.213 NR-AR-LBD 0.219
NR-AhR 0.735 NR-Aromatase 0.026
NR-ER 0.507 NR-ER-LBD 0.266
NR-PPAR-gamma 0.377 SR-ARE 0.823
SR-ATAD5 0.679 SR-HSE 0.063
SR-MMP 0.012 SR-p53 0.035


Similar covalent inhibitors

CI000697

Similarity Score: 0.73

CI000678

Similarity Score: 0.61

CI000694

Similarity Score: 0.59

CI000695

Similarity Score: 0.58

CI000680

Similarity Score: 0.56

CI000684

Similarity Score: 0.56

CI000685

Similarity Score: 0.56

CI000698

Similarity Score: 0.56

CI000166

Similarity Score: 0.55

CI000681

Similarity Score: 0.53

CI000686

Similarity Score: 0.51

CI000687

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.