Compound information
- Natural Products
- ZC3653046
- Molecular Formula
- C24H23N5OS
- Molecular Weight
- 429.162331356 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23N5OS/c1-17-25-22(21-20(16-31-23(21)26-17)18-8-4-2-5-9-18)28-12-14-29(15-13-28)24(30)27-19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3,(H,27,30)
- InChI Key
- IOTTXLAHNWIFAK-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c2c(-c3ccccc3)csc2n1
- Source
- ZINC000012771066
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 5.048 |
| LogS | -5.857 | LogD | 4.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.105 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.968 | Caco-2 | -4.968 |
| MDCK | -5.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.104 | PPB | 98.802 |
| VD | 1.052 | Fu | 1.695 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.828 |
| CYP2A6 substrate | 0.232 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.604 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.982 |
| CYP2C9 substrate | 0.65 | CYP2D6 inhibitor | 0.136 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.184 | CL | 4.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.91 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.106 |
| FDAMDD | 0.843 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.809 | IGC50 | 4.398 |
| LC50FM | -2.061 | LC50DM | -6.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.781 | NR-AR-LBD | 0.652 |
| NR-AhR | 0.974 | NR-Aromatase | 0.04 |
| NR-ER | 0.759 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.886 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.904 | SR-HSE | 0.17 |
| SR-MMP | 0.909 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.