Compound information
- Natural Products
- ZC3407650
- Molecular Formula
- C34H36Cl2N8O4
- Molecular Weight
- 690.223656992 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[(2,6-dichloro-3,5-dimethoxy-phenyl)carbamoyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39)
- InChI Key
- SFLKJNSBBVSPFE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
- Source
- ZINC000209735140
Warheads
- Acrylamide
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 48 | Ring Count | 5 |
| Heteroatom Count | 14 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 124.19 Å2 | LogP | 5.378 |
| LogS | -6.069 | LogD | 4.024 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.101 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.912 | Caco-2 | -5.299 |
| MDCK | -5.353 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.687 |
| VD | 1.253 | Fu | 2.138 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.17 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.401 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.967 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.348 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.304 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 5.443 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.909 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.823 | Skin Sensitization | 0.804 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.789 | IGC50 | 3.604 |
| LC50FM | -9.164 | LC50DM | -3.959 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.661 | NR-AR-LBD | 0.45 |
| NR-AhR | 0.696 | NR-Aromatase | 0.038 |
| NR-ER | 0.653 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.868 | SR-ARE | 0.937 |
| SR-ATAD5 | 0.92 | SR-HSE | 0.288 |
| SR-MMP | 0.935 | SR-p53 | 0.951 |
Similar covalent drugs
No similar covalent drugs found for this compound.