Compound information
- Natural Products
- ZC2995013
- Molecular Formula
- C29H29N7O2
- Molecular Weight
- 507.238273168 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(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
- GJFCSAPFHAXMSF-UXBLZVDNSA-N
- SMILES
- Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
- Source
- ZINC000089464842
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 | 3.587 |
| LogS | -4.25 | LogD | 3.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.309 | Pgp substrate | 0.328 |
| HIA | 0.966 | F20 % | 0.959 |
| F30 % | 0.406 | Caco-2 | -5.109 |
| MDCK | -5.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 86.589 |
| VD | 1.359 | Fu | 1.942 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.185 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.255 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.931 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.668 | CYP2D6 inhibitor | 0.691 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.846 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 5.786 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.108 | Hepatotoxicity | 0.899 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.937 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.641 | IGC50 | 4.336 |
| LC50FM | -1.287 | LC50DM | 2.097 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.977 | NR-Aromatase | 0.721 |
| NR-ER | 0.826 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.83 | SR-HSE | 0.715 |
| SR-MMP | 0.97 | SR-p53 | 0.898 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.