Compound information
- Natural Products
- ZC1432997
- Molecular Formula
- C18H20N4O3S
- Molecular Weight
- 372.1256115 g/mol
- Structure
-
- IUPAC Name
- (1S,6R,9S)-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-MOZQLWJVSA-N
- SMILES
- O=C(Nc1ccc(Oc2cccnc2)nc1)N1CC[C@H]2CC[C@@H](C1)[S@]2=O
- Source
- ZINC000529041262
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 | 2.085 |
| LogS | -3.331 | LogD | 1.501 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.817 |
| HIA | 0.955 | F20 % | 0.907 |
| F30 % | 0.279 | Caco-2 | -4.914 |
| MDCK | -5.774 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.893 | PPB | 19.413 |
| VD | 0.74 | Fu | 0.339 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.851 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.407 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.07 | CYP2C19 substrate | 0.665 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.93 |
| CYP3A4 inhibitor | 0.591 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 10.269 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.716 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.652 |
| FDAMDD | 0.88 | Skin Sensitization | 0.17 |
| Carcinogenicity | 0.231 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.648 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 2.422 |
| LC50FM | -11.484 | LC50DM | -6.336 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.111 | NR-Aromatase | 0.028 |
| NR-ER | 0.365 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.386 | SR-HSE | 0.104 |
| SR-MMP | 0.015 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.