Compound information
- Natural Products
- ZC2269745
- Molecular Formula
- C33H36N6O6
- Molecular Weight
- 612.269632872 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-benzyl-2-[[(1S)-4-guanidino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]amino]-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t26-,27-/m0/s1
- InChI Key
- ZZGDDBWFXDMARY-SVBPBHIXSA-N
- SMILES
- Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12
- Source
- ZINC000014961466
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 45 | Ring Count | 4 |
| Heteroatom Count | 12 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 5 |
| Topological Polar Surface Area | 191.14 Å2 | LogP | 3.324 |
| LogS | -6.165 | LogD | 3.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.135 | Pgp substrate | 0.98 |
| HIA | 0.275 | F20 % | 0.887 |
| F30 % | 0.002 | Caco-2 | -5.781 |
| MDCK | -5.298 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.072 | PPB | 97.547 |
| VD | 0.717 | Fu | 1.647 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.116 | CYP2C19 substrate | 0.99 |
| CYP2C8 substrate | 0.935 | CYP2C9 inhibitor | 0.102 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.756 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.492 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.135 | CL | 3.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.692 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.568 |
| FDAMDD | 0.865 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.447 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.359 | IGC50 | 4.245 |
| LC50FM | -4.038 | LC50DM | 5.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.478 | NR-Aromatase | 0.05 |
| NR-ER | 0.648 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.817 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.488 |
| SR-MMP | 0.792 | SR-p53 | 0.882 |
Similar covalent drugs
No similar covalent drugs found for this compound.