Compound information
- Natural Products
- ZC1571374
- Molecular Formula
- C15H21IN6O2
- Molecular Weight
- 444.077071912 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (3S)-3-(4-amino-3-iodo-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
- InChI
- InChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)/t9-/m0/s1
- InChI Key
- YQXAEBHPCJZKKX-VIFPVBQESA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC[C@H](n2nc(I)c3c(N)ncnc32)C1
- Source
- ZINC000116354195
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.16 Å2 | LogP | 2.764 |
| LogS | -3.199 | LogD | 2.929 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.384 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -4.886 |
| MDCK | -4.98 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.376 | PPB | 83.498 |
| VD | 1.316 | Fu | 0.398 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.093 | CYP1A2 substrate | 0.551 |
| CYP2A6 substrate | 0.453 | CYP2B6 substrate | 0.379 |
| CYP2C19 inhibitor | 0.165 | CYP2C19 substrate | 0.522 |
| CYP2C8 substrate | 0.299 | CYP2C9 inhibitor | 0.164 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.339 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.42 | CL | 7.328 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.87 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.612 | Rat Oral Acute Toxicity | 0.852 |
| FDAMDD | 0.752 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.973 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.742 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.963 | IGC50 | 4.073 |
| LC50FM | -2.699 | LC50DM | 2.084 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.78 | NR-Aromatase | 0.029 |
| NR-ER | 0.266 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.835 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.057 |
| SR-MMP | 0.009 | SR-p53 | 0.037 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.