Compound information
- Natural Products
- ZC1047176
- Molecular Formula
- C40H59N5O8
- Molecular Weight
- 737.436363848 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[(1R)-1-benzyl-2-[[(1R,3S)-3,4-dihydroxy-1-isobutyl-3-methyl-2-oxo-butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide
- InChI
- InChI=1S/C40H59N5O8/c1-27(2)22-32(36(48)40(5,52)26-46)42-39(51)34(24-30-14-10-7-11-15-30)44-38(50)33(23-28(3)4)43-37(49)31(17-16-29-12-8-6-9-13-29)41-35(47)25-45-18-20-53-21-19-45/h6-15,27-28,31-34,46,52H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t31-,32+,33-,34+,40-/m0/s1
- InChI Key
- ABPYUKBBMCBILQ-MTWOJAPMSA-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@@](C)(O)CO
- Source
- ZINC000299851153
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 53 | Ring Count | 3 |
| Heteroatom Count | 13 | Rotatable Bond Count | 21 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 6 |
| Topological Polar Surface Area | 186.4 Å2 | LogP | 3.81 |
| LogS | -4.892 | LogD | 4.167 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.993 |
| HIA | 0.007 | F20 % | 0.916 |
| F30 % | 0.031 | Caco-2 | -5.718 |
| MDCK | -5.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 84.251 |
| VD | 0.245 | Fu | 1.64 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.981 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.425 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.608 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.754 | CL | 6.27 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.304 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.573 |
| FDAMDD | 0.596 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.048 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -2.486 | IGC50 | 2.582 |
| LC50FM | -3.551 | LC50DM | 1.065 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.003 | NR-Aromatase | 0.56 |
| NR-ER | 0.46 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.75 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.18 |
| SR-MMP | 0.587 | SR-p53 | 0.209 |