Compound information
- Natural Products
- ZC1616296
- Molecular Formula
- C40H57N5O7
- Molecular Weight
- 719.425799164 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2S)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide
- InChI
- InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40-/m0/s1
- InChI Key
- BLMPQMFVWMYDKT-IKKRJENISA-N
- SMILES
- CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
- Source
- ZINC000164214637
Warheads
- Epoxide
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 52 | Ring Count | 4 |
| Heteroatom Count | 12 | Rotatable Bond Count | 20 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 158.47 Å2 | LogP | 4.702 |
| LogS | -6.104 | LogD | 4.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.779 | Pgp substrate | 0.984 |
| HIA | 0.002 | F20 % | 0.848 |
| F30 % | 0.001 | Caco-2 | -5.026 |
| MDCK | -5.287 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 94.134 |
| VD | 0.516 | Fu | 2.095 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.812 |
| CYP2C19 inhibitor | 0.056 | CYP2C19 substrate | 0.997 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.492 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.768 | CL | 8.637 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.972 |
| FDAMDD | 0.832 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.388 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.377 | IGC50 | 3.247 |
| LC50FM | -4.714 | LC50DM | 1.475 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.911 |
| NR-AhR | 0.005 | NR-Aromatase | 0.915 |
| NR-ER | 0.453 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.47 | SR-ARE | 0.763 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.645 |
| SR-MMP | 0.446 | SR-p53 | 0.507 |