Compound information
- Natural Products
- NACP35855
- Molecular Formula
- C42H62N8O16
- Molecular Weight
- 934.428377904 g/mol
- Structure
-
- IUPAC Name
- 4-amino-3-[[2-[[2-[[2-[[3-carboxy-3-hydroxy-2-[[2-[[2-(8-methyldeca-2,4-dienoylamino)acetyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-2-hydroxy-4-oxo-butanoic acid
- InChI
- InChI=1S/C42H62N8O16/c1-6-22(4)11-9-7-8-10-12-28(53)44-19-29(54)45-20-30(55)48-33(35(57)42(65)66)40(62)47-27(18-24-13-15-25(52)16-14-24)38(60)49-31(23(5)51)39(61)46-26(17-21(2)3)37(59)50-32(36(43)58)34(56)41(63)64/h7-8,10,12-16,21-23,26-27,31-35,51-52,56-57H,6,9,11,17-20H2,1-5H3,(H2,43,58)(H,44,53)(H,45,54)(H,46,61)(H,47,62)(H,48,55)(H,49,60)(H,50,59)(H,63,64)(H,65,66)
- InChI Key
- FZUDENSOWQNVBO-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CCCC(C)CC)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(O)C(=O)O)CC(C)C)C(O)C)CC1=CC=C(O)C=C1)C(O)C(=O)O
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0071445
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 66 | Ring Count | 1 |
| Heteroatom Count | 24 | Rotatable Bond Count | 29 |
| Hydrogen Bond Acceptor Count | 14 | Hydrogen Bond Donor Count | 14 |
| Topological Polar Surface Area | 402.31 Å2 | LogP | 0.371 |
| LogS | -2.745 | LogD | -0.51 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.991 |
| HIA | 0.0 | F20 % | 0.025 |
| F30 % | 0.0 | Caco-2 | -7.187 |
| MDCK | -6.645 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 41.517 |
| VD | 0.25 | Fu | 0.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.201 |
| CYP2A6 substrate | 0.17 | CYP2B6 substrate | 0.146 |
| CYP2C19 inhibitor | 0.009 | CYP2C19 substrate | 0.084 |
| CYP2C8 substrate | 0.122 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 0.077 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.072 | CYP2E1 substrate | 0.471 |
| CYP3A4 inhibitor | 0.0 | CYP3A4 substrate | 0.002 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.857 | CL | 1.49 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.872 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.045 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -4.758 | IGC50 | 1.397 |
| LC50FM | -11.841 | LC50DM | 5.019 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.0 | NR-Aromatase | 0.084 |
| NR-ER | 0.348 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.522 | SR-ARE | 0.659 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.018 |
| SR-MMP | 0.003 | SR-p53 | 0.558 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.