Compound information
- Natural Products
- ZC2936695
- Molecular Formula
- C23H30N4OS
- Molecular Weight
- 410.21403258 g/mol
- Structure
-
- IUPAC Name
- (6R)-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-/m1/s1
- InChI Key
- JHWZSFBZOINGCZ-HSZRJFAPSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCC[C@@]2(CCCN(Cc3cccnc3)C2)C1
- Source
- ZINC002056223393
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 | 3.893 |
| LogS | -3.805 | LogD | 3.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.703 |
| HIA | 0.96 | F20 % | 0.771 |
| F30 % | 0.362 | Caco-2 | -5.27 |
| MDCK | -5.139 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.931 | PPB | 88.845 |
| VD | 1.447 | Fu | 1.448 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.47 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.823 |
| CYP2C19 inhibitor | 0.213 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.573 |
| CYP2C9 substrate | 0.152 | CYP2D6 inhibitor | 0.995 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.192 |
| CYP3A4 inhibitor | 0.996 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.694 | CL | 10.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.952 | Hepatotoxicity | 0.738 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.554 |
| FDAMDD | 0.778 | Skin Sensitization | 0.741 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.15 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 3.688 |
| LC50FM | 4.472 | LC50DM | -0.091 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.712 | NR-Aromatase | 0.124 |
| NR-ER | 0.407 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.156 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.602 |
| SR-MMP | 0.516 | SR-p53 | 0.315 |
Similar covalent drugs
No similar covalent drugs found for this compound.