Compound information
- Natural Products
- ZC741576
- Molecular Formula
- C22H29ClN8O3
- Molecular Weight
- 488.205114468 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(4,6-dimorpholino-1,3,5-triazin-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H29ClN8O3/c23-17-1-3-18(4-2-17)24-22(32)31-7-5-28(6-8-31)19-25-20(29-9-13-33-14-10-29)27-21(26-19)30-11-15-34-16-12-30/h1-4H,5-16H2,(H,24,32)
- InChI Key
- VMAUHZVUAGFRCQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1
- Source
- ZINC000028218615
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 5 |
| Heteroatom Count | 12 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.19 Å2 | LogP | 3.566 |
| LogS | -4.685 | LogD | 3.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.886 | Pgp substrate | 0.042 |
| HIA | 0.973 | F20 % | 0.978 |
| F30 % | 0.876 | Caco-2 | -4.717 |
| MDCK | -5.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 96.45 |
| VD | 0.709 | Fu | 1.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.098 | CYP1A2 substrate | 0.331 |
| CYP2A6 substrate | 0.178 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.383 | CYP2C19 substrate | 0.579 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.513 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.594 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.101 | CL | 6.461 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.814 | Hepatotoxicity | 0.365 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.535 |
| FDAMDD | 0.603 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.998 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.297 | IGC50 | 2.793 |
| LC50FM | -6.896 | LC50DM | -9.806 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.558 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.691 | NR-Aromatase | 0.024 |
| NR-ER | 0.546 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.655 | SR-HSE | 0.072 |
| SR-MMP | 0.012 | SR-p53 | 0.802 |
Similar covalent drugs
No similar covalent drugs found for this compound.