Compound information
- Natural Products
- ZC2943236
- Molecular Formula
- C23H30N4OS
- Molecular Weight
- 410.21403258 g/mol
- Structure
-
- IUPAC Name
- (6S)-N-(2-methylsulfanylphenyl)-8-(3-pyridylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
- InChI
- InChI=1S/C23H30N4OS/c1-29-21-9-3-2-8-20(21)25-22(28)27-14-6-11-23(18-27)10-5-13-26(17-23)16-19-7-4-12-24-15-19/h2-4,7-9,12,15H,5-6,10-11,13-14,16-18H2,1H3,(H,25,28)/t23-/m0/s1
- InChI Key
- JHWZSFBZOINGCZ-QHCPKHFHSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCC[C@]2(CCCN(Cc3cccnc3)C2)C1
- Source
- ZINC002056223394
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.892 |
| LogS | -4.131 | LogD | 3.14 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.947 | Pgp substrate | 0.469 |
| HIA | 0.95 | F20 % | 0.089 |
| F30 % | 0.087 | Caco-2 | -5.126 |
| MDCK | -5.241 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.857 | PPB | 92.92 |
| VD | 1.437 | Fu | 1.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.557 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.885 | CYP2B6 substrate | 0.89 |
| CYP2C19 inhibitor | 0.156 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.866 | CYP2C9 inhibitor | 0.172 |
| CYP2C9 substrate | 0.722 | CYP2D6 inhibitor | 0.941 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.16 |
| CYP3A4 inhibitor | 0.949 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.686 | CL | 12.179 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.726 |
| FDAMDD | 0.782 | Skin Sensitization | 0.695 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.543 | IGC50 | 3.595 |
| LC50FM | 3.985 | LC50DM | -0.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.713 | NR-Aromatase | 0.438 |
| NR-ER | 0.417 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.472 |
| SR-MMP | 0.307 | SR-p53 | 0.192 |
Similar covalent drugs
No similar covalent drugs found for this compound.