Compound information
- Natural Products
- ZC3053833
- Molecular Formula
- C26H32ClFN6O3
- Molecular Weight
- 530.220844784 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(2-isopropyl-4-methyl-3-pyridyl)-2-oxo-pyrido[2,3-d]pyrimidin-4-yl]-3-methyl-piperazine-1-carboxylate
- InChI
- InChI=1S/C26H32ClFN6O3/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7/h8-9,12,14,16H,10-11,13H2,1-7H3/t16-/m0/s1
- InChI Key
- ZSGOTPIRISESHH-INIZCTEOSA-N
- SMILES
- Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
- Source
- ZINC001857793406
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 4 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 93.45 Å2 | LogP | 4.944 |
| LogS | -5.877 | LogD | 4.337 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.135 |
| HIA | 0.977 | F20 % | 0.006 |
| F30 % | 0.978 | Caco-2 | -4.935 |
| MDCK | -5.296 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.314 | PPB | 94.048 |
| VD | 2.152 | Fu | 1.119 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.442 | CYP2B6 substrate | 0.41 |
| CYP2C19 inhibitor | 0.465 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.483 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.5 | CYP2E1 substrate | 0.28 |
| CYP3A4 inhibitor | 0.527 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 4.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.599 |
| FDAMDD | 0.911 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.636 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.325 | IGC50 | 4.777 |
| LC50FM | -2.056 | LC50DM | 4.51 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.71 | NR-AR-LBD | 0.435 |
| NR-AhR | 0.072 | NR-Aromatase | 0.837 |
| NR-ER | 0.369 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.492 | SR-ARE | 0.746 |
| SR-ATAD5 | 0.517 | SR-HSE | 0.094 |
| SR-MMP | 0.043 | SR-p53 | 0.732 |