Compound information
- Natural Products
- NACP9509
- Molecular Formula
- C43H61N7O10
- Molecular Weight
- 835.447991152 g/mol
- Structure
-
- IUPAC Name
- 2-[2-[[2-[[3-hydroxy-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propanoylamino)propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-3-methyl-butanoyl]amino]propanoylamino]but-2-enoic acid
- InChI
- InChI=1S/C43H61N7O10/c1-9-30(43(59)60)46-37(53)26(7)44-41(57)35(25(5)6)49-42(58)36(27(8)51)50-40(56)33(23-29-19-15-12-16-20-29)48-38(54)31(21-24(3)4)47-39(55)32(45-34(52)10-2)22-28-17-13-11-14-18-28/h9,11-20,24-27,31-33,35-36,51H,10,21-23H2,1-8H3,(H,44,57)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,59,60)
- InChI Key
- BIFGNCSVWQWVNT-UHFFFAOYSA-N
- SMILES
- O=C(O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC)CC=1C=CC=CC1)CC(C)C)CC=2C=CC=CC2)C(O)C)C(C)C)C
- CAS
- SuperClass
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- SubClass
- Amino acids, peptides, and analogues
- Source
- CNP0351268
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 60 | Ring Count | 2 |
| Heteroatom Count | 17 | Rotatable Bond Count | 23 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 9 |
| Topological Polar Surface Area | 261.23 Å2 | LogP | 2.337 |
| LogS | -2.837 | LogD | 1.094 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.91 | Pgp substrate | 0.994 |
| HIA | 0.0 | F20 % | 0.923 |
| F30 % | 0.001 | Caco-2 | -6.87 |
| MDCK | -6.206 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 78.84 |
| VD | 0.271 | Fu | 0.949 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.283 |
| CYP2A6 substrate | 0.251 | CYP2B6 substrate | 0.198 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.201 |
| CYP2C8 substrate | 0.413 | CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.185 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.925 | CL | 2.924 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.917 |
| FDAMDD | 0.031 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.084 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -3.332 | IGC50 | 2.452 |
| LC50FM | -7.844 | LC50DM | 5.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.002 | NR-Aromatase | 0.756 |
| NR-ER | 0.346 | NR-ER-LBD | 0.497 |
| NR-PPAR-gamma | 0.703 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.205 | SR-HSE | 0.084 |
| SR-MMP | 0.763 | SR-p53 | 0.127 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.