Compound information
- Natural Products
- ZC1554717
- Molecular Formula
- C22H27N5O2
- Molecular Weight
- 393.216475104 g/mol
- Structure
-
- IUPAC Name
- (5S)-9-benzyl-N-(6-carbamoyl-3-pyridyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
- InChI
- InChI=1S/C22H27N5O2/c23-20(28)19-8-7-18(13-24-19)25-21(29)27-12-10-22(16-27)9-4-11-26(15-22)14-17-5-2-1-3-6-17/h1-3,5-8,13H,4,9-12,14-16H2,(H2,23,28)(H,25,29)/t22-/m0/s1
- InChI Key
- QZSDNHGEWUJWSI-QFIPXVFZSA-N
- SMILES
- NC(=O)c1ccc(NC(=O)N2CC[C@]3(CCCN(Cc4ccccc4)C3)C2)cn1
- Source
- ZINC000378336236
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 91.56 Å2 | LogP | 2.388 |
| LogS | -3.593 | LogD | 1.901 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.978 |
| HIA | 0.954 | F20 % | 0.698 |
| F30 % | 0.184 | Caco-2 | -5.277 |
| MDCK | -5.439 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.461 | PPB | 73.521 |
| VD | 1.943 | Fu | 0.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.086 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.852 |
| CYP2C19 inhibitor | 0.124 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.167 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.303 | CL | 10.455 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.236 | Hepatotoxicity | 0.376 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.52 | Skin Sensitization | 0.075 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.862 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.008 | IGC50 | 2.895 |
| LC50FM | -7.015 | LC50DM | -8.04 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.376 | NR-Aromatase | 0.024 |
| NR-ER | 0.512 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.17 |
| SR-MMP | 0.066 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.