Compound information
- Natural Products
- ZC1416817
- Molecular Formula
- C18H20N4O3S
- Molecular Weight
- 372.1256115 g/mol
- Structure
-
- IUPAC Name
- (1S,6R,9R)-9-oxo-N-[6-(3-pyridyloxy)-3-pyridyl]-9λ4-thia-3-azabicyclo[4.2.1]nonane-3-carboxamide
- InChI
- InChI=1S/C18H20N4O3S/c23-18(22-9-7-15-4-5-16(12-22)26(15)24)21-13-3-6-17(20-10-13)25-14-2-1-8-19-11-14/h1-3,6,8,10-11,15-16H,4-5,7,9,12H2,(H,21,23)/t15-,16+,26-/m1/s1
- InChI Key
- SVYHTZRWQYFNCL-YQHYCNIYSA-N
- SMILES
- O=C(Nc1ccc(Oc2cccnc2)nc1)N1CC[C@H]2CC[C@@H](C1)[S@@]2=O
- Source
- ZINC000529041200
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.42 Å2 | LogP | 2.618 |
| LogS | -4.055 | LogD | 1.9 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.45 |
| HIA | 0.964 | F20 % | 0.968 |
| F30 % | 0.399 | Caco-2 | -4.837 |
| MDCK | -5.762 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 19.805 |
| VD | 0.793 | Fu | 0.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.152 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.506 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.253 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.154 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.86 | CL | 11.557 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.693 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.575 |
| FDAMDD | 0.761 | Skin Sensitization | 0.195 |
| Carcinogenicity | 0.382 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.058 | Respiratory Toxicity | 0.786 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 2.414 |
| LC50FM | -10.755 | LC50DM | -7.012 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.127 | NR-Aromatase | 0.057 |
| NR-ER | 0.389 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.096 |
| SR-MMP | 0.012 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.