Compound information
- Natural Products
- ZC407599
- Molecular Formula
- C16H20N4O3
- Molecular Weight
- 316.1535405 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(prop-2-enoylamino)benzoyl]-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C16H20N4O3/c1-2-14(21)18-13-6-4-12(5-7-13)15(22)19-8-3-9-20(11-10-19)16(17)23/h2,4-7H,1,3,8-11H2,(H2,17,23)(H,18,21)
- InChI Key
- RHGHPQAIDUHFQN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCCN(C(N)=O)CC2)cc1
- Source
- ZINC001584274825
Warheads
- Acrylamide
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 95.74 Å2 | LogP | 0.456 |
| LogS | -2.13 | LogD | 0.413 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.986 |
| HIA | 0.967 | F20 % | 0.475 |
| F30 % | 0.03 | Caco-2 | -4.736 |
| MDCK | -5.07 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.445 | PPB | 79.698 |
| VD | 0.883 | Fu | 0.693 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.137 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.611 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.174 | CL | 1.288 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.192 |
| FDAMDD | 0.405 | Skin Sensitization | 0.959 |
| Carcinogenicity | 0.468 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.135 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.243 | IGC50 | 2.661 |
| LC50FM | -8.048 | LC50DM | -7.139 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.422 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.207 | NR-Aromatase | 0.022 |
| NR-ER | 0.479 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.358 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.166 |
| SR-MMP | 0.01 | SR-p53 | 0.558 |
Similar covalent drugs
No similar covalent drugs found for this compound.