Compound information
- Natural Products
- ZC2388453
- Molecular Formula
- C24H26N6O2
- Molecular Weight
- 430.211724072 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-(pyrimidin-2-ylamino)phenyl]benzamide
- InChI
- InChI=1S/C24H26N6O2/c1-17-15-20(10-11-21(17)29-24-25-12-6-13-26-24)28-23(32)18-7-4-8-19(16-18)27-22(31)9-5-14-30(2)3/h4-13,15-16H,14H2,1-3H3,(H,27,31)(H,28,32)(H,25,26,29)/b9-5+
- InChI Key
- QQUPSWBSILULER-WEVVVXLNSA-N
- SMILES
- Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1ncccn1
- Source
- ZINC001875380495
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 99.25 Å2 | LogP | 2.918 |
| LogS | -3.82 | LogD | 3.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.548 |
| HIA | 0.966 | F20 % | 0.944 |
| F30 % | 0.301 | Caco-2 | -4.955 |
| MDCK | -5.621 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.123 | PPB | 79.886 |
| VD | 1.376 | Fu | 1.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.372 | CYP2B6 substrate | 0.635 |
| CYP2C19 inhibitor | 0.171 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.939 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.95 | CYP2D6 inhibitor | 0.221 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.41 |
| CYP3A4 inhibitor | 0.27 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.388 | CL | 5.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.825 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.412 | IGC50 | 3.672 |
| LC50FM | 2.952 | LC50DM | 4.287 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.968 | NR-Aromatase | 0.594 |
| NR-ER | 0.735 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.742 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.723 |
| SR-MMP | 0.971 | SR-p53 | 0.853 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.