Compound information
- Natural Products
- ZC2995597
- Molecular Formula
- C29H29N7O2
- Molecular Weight
- 507.238273168 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[5-methyl-4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C29H29N7O2/c1-20-18-31-29(35-27(20)22-8-5-15-30-19-22)34-24-13-11-23(12-14-24)33-28(38)21-7-4-9-25(17-21)32-26(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
- InChI Key
- KNZOPNJGXUWDIE-UXBLZVDNSA-N
- SMILES
- Cc1cnc(Nc2ccc(NC(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)cc2)nc1-c1cccnc1
- Source
- ZINC001875380282
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 112.14 Å2 | LogP | 3.572 |
| LogS | -4.348 | LogD | 3.619 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.234 |
| HIA | 0.965 | F20 % | 0.961 |
| F30 % | 0.286 | Caco-2 | -5.113 |
| MDCK | -5.474 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 77.942 |
| VD | 1.287 | Fu | 1.973 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.262 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.932 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.874 | CYP2D6 inhibitor | 0.472 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.75 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 6.533 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.092 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.887 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.311 | IGC50 | 4.832 |
| LC50FM | -2.024 | LC50DM | 0.637 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.377 |
| NR-AhR | 0.983 | NR-Aromatase | 0.715 |
| NR-ER | 0.831 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.827 | SR-HSE | 0.706 |
| SR-MMP | 0.973 | SR-p53 | 0.919 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.