Compound information
- Natural Products
- ZC1044964
- Molecular Formula
- C32H33N9O5S2
- Molecular Weight
- 687.204607156 g/mol
- Structure
-
- IUPAC Name
- [[2,7-bis[[4-(2-pyridyl)piperazin-1-yl]sulfonyl]fluoren-9-ylidene]amino]urea
- InChI
- InChI=1S/C32H33N9O5S2/c33-32(42)37-36-31-27-21-23(47(43,44)40-17-13-38(14-18-40)29-5-1-3-11-34-29)7-9-25(27)26-10-8-24(22-28(26)31)48(45,46)41-19-15-39(16-20-41)30-6-2-4-12-35-30/h1-12,21-22H,13-20H2,(H3,33,37,42)
- InChI Key
- VAMQIDYYZOTTEJ-UHFFFAOYSA-N
- SMILES
- NC(=O)NN=C1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2-c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc21
- Source
- ZINC000150463863
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 48 | Ring Count | 7 |
| Heteroatom Count | 16 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 10 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 174.5 Å2 | LogP | 2.974 |
| LogS | -6.044 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.995 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.374 | Caco-2 | -4.932 |
| MDCK | -4.958 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 97.252 |
| VD | 1.35 | Fu | 1.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.374 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.086 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.359 | CYP2C19 substrate | 0.358 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.854 | CYP2E1 substrate | 0.406 |
| CYP3A4 inhibitor | 0.514 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.059 | CL | 2.486 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.956 | Hepatotoxicity | 0.839 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.41 |
| FDAMDD | 0.714 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.297 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.188 | IGC50 | 4.53 |
| LC50FM | -23.492 | LC50DM | -18.696 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.047 | NR-AR-LBD | 0.416 |
| NR-AhR | 0.067 | NR-Aromatase | 0.043 |
| NR-ER | 0.331 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.456 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.028 |
| SR-MMP | 0.523 | SR-p53 | 0.316 |
Similar covalent drugs
No similar covalent drugs found for this compound.