Compound information
- Natural Products
- ZC1329847
- Molecular Formula
- C15H17N5O3S
- Molecular Weight
- 347.105210404 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-thiazol-2-yl-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C15H17N5O3S/c21-14(17-12-2-4-13(5-3-12)20(22)23)18-7-1-8-19(10-9-18)15-16-6-11-24-15/h2-6,11H,1,7-10H2,(H,17,21)
- InChI Key
- LSDIGVFOCUJDKO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCN(c2nccs2)CC1
- Source
- ZINC000194975249
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 2.504 |
| LogS | -4.49 | LogD | 2.986 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.586 |
| HIA | 0.969 | F20 % | 0.985 |
| F30 % | 0.854 | Caco-2 | -4.839 |
| MDCK | -4.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.143 | PPB | 96.797 |
| VD | 0.642 | Fu | 1.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.864 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.372 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.754 |
| CYP3A4 inhibitor | 0.347 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 1.176 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.591 | Hepatotoxicity | 0.532 |
| Mutagenicity | 0.989 | Rat Oral Acute Toxicity | 0.509 |
| FDAMDD | 0.422 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.967 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.043 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.439 | IGC50 | 3.001 |
| LC50FM | 1.495 | LC50DM | -4.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.582 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.821 | NR-Aromatase | 0.033 |
| NR-ER | 0.675 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.329 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.204 |
| SR-MMP | 0.804 | SR-p53 | 0.68 |
Similar covalent drugs
No similar covalent drugs found for this compound.