Compound information

Natural Products
ZC902694
Molecular Formula
C15H18N4O2S
Molecular Weight
318.115046816 g/mol
Structure
IUPAC Name
4-(hydroxymethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
InChI
InChI=1S/C15H18N4O2S/c20-10-11-6-8-19(9-7-11)15(21)17-14-16-13(18-22-14)12-4-2-1-3-5-12/h1-5,11,20H,6-10H2,(H,16,17,18,21)
InChI Key
NKWRLDBDLDLXEB-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccccc2)ns1)N1CCC(CO)CC1
Source
ZINC000065798464

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 78.35 Å2 LogP 2.52
LogS -3.867 LogD 3.042


Absorption

Property Value Property Value
Pgp inhibitor 0.141 Pgp substrate 0.141
HIA 0.952 F20 % 0.994
F30 % 0.944 Caco-2 -4.574
MDCK -5.168


Distribution

Property Value Property Value
BBB Penetration 0.335 PPB 89.652
VD 0.865 Fu 1.15


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.857 CYP1A2 substrate 0.578
CYP2A6 substrate 0.472 CYP2B6 substrate 0.709
CYP2C19 inhibitor 0.625 CYP2C19 substrate 0.61
CYP2C8 substrate 0.531 CYP2C9 inhibitor 0.762
CYP2C9 substrate 0.066 CYP2D6 inhibitor 0.043
CYP2D6 substrate 0.794 CYP2E1 substrate 0.156
CYP3A4 inhibitor 0.014 CYP3A4 substrate 0.948


Excretion

Property Value Property Value
T1/2 0.497 CL 7.67


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.439
Mutagenicity 0.016 Rat Oral Acute Toxicity 0.038
FDAMDD 0.061 Skin Sensitization 0.834
Carcinogenicity 0.171 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.917


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.048 IGC50 2.28
LC50FM 3.646 LC50DM 2.126


Tox21 Pathway

Property Value Property Value
NR-AR 0.672 NR-AR-LBD 0.228
NR-AhR 0.952 NR-Aromatase 0.058
NR-ER 0.661 NR-ER-LBD 0.336
NR-PPAR-gamma 0.566 SR-ARE 0.715
SR-ATAD5 0.795 SR-HSE 0.154
SR-MMP 0.716 SR-p53 0.308


Similar covalent inhibitors

CI000166

Similarity Score: 0.53

CI000899

Similarity Score: 0.52

CI000689

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.