Compound information
- Natural Products
- ZC2545627
- Molecular Formula
- C30H33N7O4S
- Molecular Weight
- 587.231473536 g/mol
- Structure
-
- IUPAC Name
- [3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-2-pyridyl]methanesulfonic acid
- InChI
- InChI=1S/C30H33N7O4S/c1-21-5-10-24(33-29(38)23-8-6-22(7-9-23)19-37-16-14-36(2)15-17-37)18-27(21)35-30-32-13-11-26(34-30)25-4-3-12-31-28(25)20-42(39,40)41/h3-13,18H,14-17,19-20H2,1-2H3,(H,33,38)(H,32,34,35)(H,39,40,41)
- InChI Key
- FTWVQYARSRPGSG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2CS(=O)(=O)O)n1
- Source
- ZINC000888088196
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 5 |
| Heteroatom Count | 12 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 140.65 Å2 | LogP | 2.068 |
| LogS | -2.809 | LogD | 2.26 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.992 |
| HIA | 0.933 | F20 % | 0.791 |
| F30 % | 0.709 | Caco-2 | -5.652 |
| MDCK | -5.675 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 89.286 |
| VD | 1.497 | Fu | 1.189 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.818 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.173 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.119 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.919 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.534 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.07 |
| CYP3A4 inhibitor | 0.228 | CYP3A4 substrate | 0.788 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 6.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.089 | Hepatotoxicity | 0.692 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.2 |
| FDAMDD | 0.827 | Skin Sensitization | 0.175 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.411 | IGC50 | 3.214 |
| LC50FM | -9.929 | LC50DM | -6.888 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.471 | NR-AR-LBD | 0.604 |
| NR-AhR | 0.494 | NR-Aromatase | 0.032 |
| NR-ER | 0.237 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.416 | SR-ARE | 0.558 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.085 |
| SR-MMP | 0.46 | SR-p53 | 0.391 |
Similar covalent drugs
No similar covalent drugs found for this compound.