Compound information
- Natural Products
- ZC3402290
- Molecular Formula
- C30H31N7O2
- Molecular Weight
- 521.253923232 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[5-methyl-4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C30H31N7O2/c1-20-16-25(34-29(39)22-8-5-10-24(17-22)33-27(38)11-7-15-37(3)4)12-13-26(20)35-30-32-18-21(2)28(36-30)23-9-6-14-31-19-23/h5-14,16-19H,15H2,1-4H3,(H,33,38)(H,34,39)(H,32,35,36)/b11-7+
- InChI Key
- RTDNGVFCSHEYDS-YRNVUSSQSA-N
- SMILES
- Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1ncc(C)c(-c2cccnc2)n1
- Source
- ZINC001875380546
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | 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 | 3.871 |
| LogS | -4.17 | LogD | 3.824 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.435 | Pgp substrate | 0.536 |
| HIA | 0.963 | F20 % | 0.975 |
| F30 % | 0.448 | Caco-2 | -5.159 |
| MDCK | -5.403 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 91.277 |
| VD | 1.287 | Fu | 1.947 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.172 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.939 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.526 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.92 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 6.061 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.862 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.929 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.177 | IGC50 | 4.585 |
| LC50FM | -1.079 | LC50DM | 2.991 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.434 |
| NR-AhR | 0.982 | NR-Aromatase | 0.747 |
| NR-ER | 0.798 | NR-ER-LBD | 0.561 |
| NR-PPAR-gamma | 0.907 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.809 | SR-HSE | 0.732 |
| SR-MMP | 0.971 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.