Compound information
- Natural Products
- NACP38500
- Molecular Formula
- C88H144N20O18S2
- Molecular Weight
- 1833.040889768 g/mol
- Structure
-
- IUPAC Name
- 1-[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]-N-[3-amino-1-[2-[[2-[[1-[(1-formyl-3-methyl-butyl)carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-1-(p-tolylmethyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]pyrrolidine-2-carboxamide
- InChI
- InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)
- InChI Key
- GJEPXAJQTZPUNG-UHFFFAOYSA-N
- SMILES
- O=CC(NC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCSC)CC(C)C)C)CCCCN)CCSC)C(C)CC)CCCCN)CCCCN)CC=3C=CC=CC3)CCC2)CC(=O)N)CCC1)CC4=CC=C(C=C4)C)C(O)C)CC(C)C
- CAS
- SuperClass
- Organic Polymers
- Class
- Polypeptides
- SubClass
- NaN
- Source
- CNP0314027
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 128 | Ring Count | 4 |
| Heteroatom Count | 40 | Rotatable Bond Count | 60 |
| Hydrogen Bond Acceptor Count | 24 | Hydrogen Bond Donor Count | 19 |
| Topological Polar Surface Area | 603.39 Å2 | LogP | 4.152 |
| LogS | -1.981 | LogD | 0.768 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 1.0 |
| HIA | 0.0 | F20 % | 0.098 |
| F30 % | 0.0 | Caco-2 | -8.354 |
| MDCK | -7.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 46.224 |
| VD | 0.352 | Fu | 0.69 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.178 |
| CYP2A6 substrate | 0.155 | CYP2B6 substrate | 0.127 |
| CYP2C19 inhibitor | 0.0 | CYP2C19 substrate | 0.007 |
| CYP2C8 substrate | 0.046 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.0 |
| CYP2D6 substrate | 0.019 | CYP2E1 substrate | 0.315 |
| CYP3A4 inhibitor | 0.459 | CYP3A4 substrate | 0.788 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 3.203 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.884 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 0.563 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.634 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -9.673 | IGC50 | 3.304 |
| LC50FM | -69.673 | LC50DM | -13.616 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.1 |
| NR-AhR | 0.0 | NR-Aromatase | 0.289 |
| NR-ER | 0.29 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.616 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.046 | SR-HSE | 0.024 |
| SR-MMP | 0.503 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.