Compound information
- Natural Products
- ZC3413488
- Molecular Formula
- C27H17Cl4N5O3
- Molecular Weight
- 599.008550124 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[4-[6-[(3,4-dichlorophenyl)carbamoylamino]-1,3-benzoxazol-2-yl]phenyl]urea
- InChI
- InChI=1S/C27H17Cl4N5O3/c28-19-8-5-16(11-21(19)30)33-26(37)32-15-3-1-14(2-4-15)25-36-23-10-7-18(13-24(23)39-25)35-27(38)34-17-6-9-20(29)22(31)12-17/h1-13H,(H2,32,33,37)(H2,34,35,38)
- InChI Key
- MMJZRCFWKMRKOB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(-c2nc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3o2)cc1)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000100305901
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | Ring Count | 5 |
| Heteroatom Count | 12 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 108.29 Å2 | LogP | 7.577 |
| LogS | -7.564 | LogD | 3.518 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.015 |
| HIA | 0.976 | F20 % | 0.994 |
| F30 % | 0.771 | Caco-2 | -5.37 |
| MDCK | -5.037 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 96.444 |
| VD | 0.833 | Fu | 2.271 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.861 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.59 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.949 | CYP2C9 inhibitor | 0.161 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.844 |
| CYP2D6 substrate | 0.776 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.332 | CL | 3.469 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.436 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.863 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.519 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.677 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.708 | IGC50 | 5.293 |
| LC50FM | -1.384 | LC50DM | 6.241 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.603 | NR-AR-LBD | 0.427 |
| NR-AhR | 0.984 | NR-Aromatase | 0.131 |
| NR-ER | 0.871 | NR-ER-LBD | 0.87 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.957 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.065 |
| SR-MMP | 0.978 | SR-p53 | 0.977 |
Similar covalent drugs
No similar covalent drugs found for this compound.