Compound information
- Natural Products
- ZC2495055
- Molecular Formula
- C23H30N4O4S
- Molecular Weight
- 458.19877644 g/mol
- Structure
-
- IUPAC Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-(phenylcarbamoylamino)propanamide
- InChI
- InChI=1S/C23H30N4O4S/c1-18-11-12-20(17-21(18)32(30,31)27-15-7-2-3-8-16-27)25-22(28)13-14-24-23(29)26-19-9-5-4-6-10-19/h4-6,9-12,17H,2-3,7-8,13-16H2,1H3,(H,25,28)(H2,24,26,29)
- InChI Key
- BGOMMZATQWTAFA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000009465769
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 3.577 |
| LogS | -5.21 | LogD | 3.538 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.95 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.702 | Caco-2 | -5.681 |
| MDCK | -5.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 97.422 |
| VD | 0.807 | Fu | 1.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.066 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.471 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.922 |
| CYP2C9 substrate | 0.201 | CYP2D6 inhibitor | 0.907 |
| CYP2D6 substrate | 0.8 | CYP2E1 substrate | 0.368 |
| CYP3A4 inhibitor | 0.641 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 4.19 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.563 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.572 | Skin Sensitization | 0.51 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.391 | IGC50 | 3.624 |
| LC50FM | 1.139 | LC50DM | 0.654 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.244 | NR-Aromatase | 0.309 |
| NR-ER | 0.44 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.42 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.041 |
| SR-MMP | 0.462 | SR-p53 | 0.193 |
Similar covalent drugs
No similar covalent drugs found for this compound.