Compound information
- Natural Products
- ZC3275662
- Molecular Formula
- C24H29Cl2N3O2
- Molecular Weight
- 461.163682528 g/mol
- Structure
-
- IUPAC Name
- (5S)-2-[(3,4-dichlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
- InChI
- InChI=1S/C24H29Cl2N3O2/c1-31-20-5-2-4-18(12-20)14-27-23(30)29-10-3-8-24(17-29)9-11-28(16-24)15-19-6-7-21(25)22(26)13-19/h2,4-7,12-13H,3,8-11,14-17H2,1H3,(H,27,30)/t24-/m0/s1
- InChI Key
- QSKZUWPBTKZDQA-DEOSSOPVSA-N
- SMILES
- COc1cccc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1
- Source
- ZINC001875302441
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.865 |
| LogS | -5.201 | LogD | 3.901 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.043 |
| HIA | 0.97 | F20 % | 0.381 |
| F30 % | 0.089 | Caco-2 | -5.019 |
| MDCK | -5.053 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.661 | PPB | 99.298 |
| VD | 1.803 | Fu | 2.059 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.939 |
| CYP2C8 substrate | 0.898 | CYP2C9 inhibitor | 0.447 |
| CYP2C9 substrate | 0.151 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.972 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 6.209 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.137 |
| FDAMDD | 0.583 | Skin Sensitization | 0.165 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.044 | IGC50 | 4.833 |
| LC50FM | 1.923 | LC50DM | -1.861 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.243 | NR-Aromatase | 0.213 |
| NR-ER | 0.358 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.222 |
| SR-MMP | 0.185 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.