Compound information
- Natural Products
- ZC249077
- Molecular Formula
- C26H36N10O6
- Molecular Weight
- 584.281928872 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-4-guanidino-1-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl]butyl]carbamate
- InChI
- InChI=1S/C26H36N10O6/c27-24(28)31-14-4-8-20(22(37)33-18-10-12-19(13-11-18)36(40)41)34-23(38)21(9-5-15-32-25(29)30)35-26(39)42-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,33,37)(H,34,38)(H,35,39)(H4,27,28,31)(H4,29,30,32)/t20-,21-/m0/s1
- InChI Key
- UMXUPKWQORIVFR-SFTDATJTSA-N
- SMILES
- N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000071788454
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 2 |
| Heteroatom Count | 16 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 9 |
| Topological Polar Surface Area | 263.47 Å2 | LogP | 0.391 |
| LogS | -3.53 | LogD | 1.336 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 1.0 |
| HIA | 0.0 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -6.298 |
| MDCK | -5.672 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.238 | PPB | 62.062 |
| VD | 0.831 | Fu | 0.427 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.364 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.198 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.28 | CYP2D6 inhibitor | 0.346 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.918 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.484 | CL | 3.734 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.14 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.585 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.742 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.801 | IGC50 | 2.908 |
| LC50FM | -0.204 | LC50DM | -4.692 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.064 | NR-Aromatase | 0.022 |
| NR-ER | 0.435 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.527 | SR-ARE | 0.687 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.294 |
| SR-MMP | 0.241 | SR-p53 | 0.724 |
Similar covalent drugs
No similar covalent drugs found for this compound.