Compound information
- Natural Products
- ZC1310054
- Molecular Formula
- C31H45N7O7
- Molecular Weight
- 627.33804678 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[(1S)-1-[(2S)-2-[[(1S)-4-guanidino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C31H45N7O7/c1-17(2)25(37-30(43)45-31(4,5)6)28(42)38-14-8-10-22(38)27(41)36-21(9-7-13-34-29(32)33)26(40)35-19-11-12-20-18(3)15-24(39)44-23(20)16-19/h11-12,15-17,21-22,25H,7-10,13-14H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34)/t21-,22-,25-/m0/s1
- InChI Key
- DFOSAUPKTFJBLO-HWBMXIPRSA-N
- SMILES
- Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc12
- Source
- ZINC000071788387
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 45 | Ring Count | 3 |
| Heteroatom Count | 14 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 6 |
| Topological Polar Surface Area | 208.95 Å2 | LogP | 1.964 |
| LogS | -3.138 | LogD | 2.817 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.27 | Pgp substrate | 0.995 |
| HIA | 0.031 | F20 % | 0.959 |
| F30 % | 0.177 | Caco-2 | -5.823 |
| MDCK | -5.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 79.833 |
| VD | 0.972 | Fu | 1.198 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.607 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.977 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.683 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.867 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.667 | CL | 7.694 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.383 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.614 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.094 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.6 | IGC50 | 2.127 |
| LC50FM | -10.136 | LC50DM | 2.024 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.17 | NR-Aromatase | 0.495 |
| NR-ER | 0.35 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.751 | SR-ARE | 0.719 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.302 |
| SR-MMP | 0.785 | SR-p53 | 0.793 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.