Compound information
- Natural Products
- ZC1807742
- Molecular Formula
- C21H24N4O3
- Molecular Weight
- 380.184840628 g/mol
- Structure
-
- IUPAC Name
- [4-[3-(cyclopropylamino)-4-nitro-phenyl]piperazin-1-yl]-(m-tolyl)methanone
- InChI
- InChI=1S/C21H24N4O3/c1-15-3-2-4-16(13-15)21(26)24-11-9-23(10-12-24)18-7-8-20(25(27)28)19(14-18)22-17-5-6-17/h2-4,7-8,13-14,17,22H,5-6,9-12H2,1H3
- InChI Key
- PCEZSUQBLYNCFJ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)c1
- Source
- ZINC000004409208
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.694 |
| LogS | -4.636 | LogD | 3.383 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.99 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.981 | Caco-2 | -4.805 |
| MDCK | -5.096 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.207 |
| VD | 1.459 | Fu | 1.318 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.055 | CYP2D6 inhibitor | 0.228 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.758 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.352 | CL | 1.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.284 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.899 | Rat Oral Acute Toxicity | 0.593 |
| FDAMDD | 0.57 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.296 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.195 | Respiratory Toxicity | 0.595 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.56 | IGC50 | 3.771 |
| LC50FM | -6.08 | LC50DM | -2.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.795 | NR-AR-LBD | 0.38 |
| NR-AhR | 0.8 | NR-Aromatase | 0.06 |
| NR-ER | 0.672 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.266 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.592 |
| SR-MMP | 0.44 | SR-p53 | 0.659 |
Similar covalent drugs
No similar covalent drugs found for this compound.