Compound information
- Natural Products
- ZC1306672
- Molecular Formula
- C25H29FN4O5
- Molecular Weight
- 484.212198248 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-4-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-4-oxo-butyl]carbamate
- InChI
- InChI=1S/C25H29FN4O5/c26-20-10-5-4-9-19(20)23(32)29-13-6-14-30(16-15-29)24(33)21(11-12-22(27)31)28-25(34)35-17-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2,(H2,27,31)(H,28,34)/t21-/m0/s1
- InChI Key
- WRKMGNVKHUNIKC-NRFANRHFSA-N
- SMILES
- NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
- Source
- ZINC000751319854
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 35 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 122.04 Å2 | LogP | 0.912 |
| LogS | -3.03 | LogD | 1.495 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.298 | Pgp substrate | 0.936 |
| HIA | 0.948 | F20 % | 0.99 |
| F30 % | 0.048 | Caco-2 | -5.118 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 88.764 |
| VD | 0.992 | Fu | 1.289 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.627 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.157 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.263 |
| CYP3A4 inhibitor | 0.332 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 2.445 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.233 | Rat Oral Acute Toxicity | 0.625 |
| FDAMDD | 0.578 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.384 | IGC50 | 2.295 |
| LC50FM | -9.749 | LC50DM | -5.219 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.126 | NR-Aromatase | 0.023 |
| NR-ER | 0.339 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.56 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.207 |
| SR-MMP | 0.009 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.