Compound information
- Natural Products
- ZC1563478
- Molecular Formula
- C24H26N4O2
- Molecular Weight
- 402.205576072 g/mol
- Structure
-
- IUPAC Name
- N-[[3-[[2-(1-methylindazol-3-yl)acetyl]amino]-1-phenyl-cyclobutyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C24H26N4O2/c1-3-22(29)25-16-24(17-9-5-4-6-10-17)14-18(15-24)26-23(30)13-20-19-11-7-8-12-21(19)28(2)27-20/h3-12,18H,1,13-16H2,2H3,(H,25,29)(H,26,30)/t18-,24+
- InChI Key
- YJIYSJMGUCPJBO-OWWJJEGGSA-N
- SMILES
- C=CC(=O)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)Cc2nn(C)c3ccccc23)C1
- Source
- ZINC001875383542
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.02 Å2 | LogP | 2.716 |
| LogS | -3.638 | LogD | 3.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.993 |
| HIA | 0.962 | F20 % | 0.034 |
| F30 % | 0.184 | Caco-2 | -4.88 |
| MDCK | -5.022 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 95.128 |
| VD | 1.158 | Fu | 1.658 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.524 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.17 |
| CYP3A4 inhibitor | 0.273 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.197 | CL | 6.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.429 |
| Mutagenicity | 0.162 | Rat Oral Acute Toxicity | 0.575 |
| FDAMDD | 0.753 | Skin Sensitization | 0.688 |
| Carcinogenicity | 0.216 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.371 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.587 | IGC50 | 3.457 |
| LC50FM | 0.188 | LC50DM | 1.794 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.366 | NR-Aromatase | 0.024 |
| NR-ER | 0.279 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.646 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.348 |
| SR-MMP | 0.017 | SR-p53 | 0.14 |
Similar covalent drugs
No similar covalent drugs found for this compound.