Compound information
- Natural Products
- ZC3405852
- Molecular Formula
- C33H38F2N6O4
- Molecular Weight
- 620.292260136 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-methoxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-d]pyrimidin-4-yl]-3-methyl-piperazine-1-carboxylate
- InChI
- InChI=1S/C33H38F2N6O4/c1-18(2)26-28(19(3)12-13-36-26)41-30-21(16-23(35)27(37-30)25-22(34)10-9-11-24(25)44-8)29(38-31(41)42)40-15-14-39(17-20(40)4)32(43)45-33(5,6)7/h9-13,16,18,20H,14-15,17H2,1-8H3/t20-/m0/s1
- InChI Key
- BAOJEXWXSJYJRH-FQEVSTJZSA-N
- SMILES
- COc1cccc(F)c1-c1nc2c(cc1F)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
- Source
- ZINC002048472387
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 45 | Ring Count | 5 |
| Heteroatom Count | 12 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 102.68 Å2 | LogP | 5.915 |
| LogS | -6.572 | LogD | 4.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.341 |
| HIA | 0.978 | F20 % | 0.002 |
| F30 % | 0.975 | Caco-2 | -4.899 |
| MDCK | -5.143 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.127 | PPB | 98.219 |
| VD | 2.762 | Fu | 1.813 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.316 | CYP2B6 substrate | 0.342 |
| CYP2C19 inhibitor | 0.559 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.92 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.667 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.94 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 4.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.824 |
| FDAMDD | 0.991 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.213 | IGC50 | 4.494 |
| LC50FM | -2.878 | LC50DM | 4.51 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.788 | NR-AR-LBD | 0.448 |
| NR-AhR | 0.2 | NR-Aromatase | 0.928 |
| NR-ER | 0.421 | NR-ER-LBD | 0.628 |
| NR-PPAR-gamma | 0.559 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.096 |
| SR-MMP | 0.836 | SR-p53 | 0.782 |