Compound information
- Natural Products
- ZC3405156
- Molecular Formula
- C30H31N7O2
- Molecular Weight
- 521.253923232 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[4-(6-methyl-3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C30H31N7O2/c1-20-17-25(34-29(39)22-7-5-8-24(18-22)33-28(38)9-6-16-37(3)4)12-13-26(20)35-30-31-15-14-27(36-30)23-11-10-21(2)32-19-23/h5-15,17-19H,16H2,1-4H3,(H,33,38)(H,34,39)(H,31,35,36)/b9-6+
- InChI Key
- FTCDHMFDZLELGK-RMKNXTFCSA-N
- SMILES
- Cc1ccc(-c2ccnc(Nc3ccc(NC(=O)c4cccc(NC(=O)/C=C/CN(C)C)c4)cc3C)n2)cn1
- Source
- ZINC001875380117
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 | 4.002 |
| LogS | -4.521 | LogD | 3.792 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.363 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.696 | Caco-2 | -4.97 |
| MDCK | -5.518 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 96.386 |
| VD | 1.369 | Fu | 1.93 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.945 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.218 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.169 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.956 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.946 | CYP2D6 inhibitor | 0.281 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.514 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.196 | CL | 4.758 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.957 | Skin Sensitization | 0.89 |
| Carcinogenicity | 0.289 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.485 | IGC50 | 4.422 |
| LC50FM | -4.141 | LC50DM | 1.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.961 | NR-Aromatase | 0.752 |
| NR-ER | 0.809 | NR-ER-LBD | 0.62 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.949 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.699 |
| SR-MMP | 0.969 | SR-p53 | 0.893 |
Similar covalent drugs
No similar covalent drugs found for this compound.