Compound information
- Natural Products
- NACP97349
- Molecular Formula
- C51H55N3O6S2
- Molecular Weight
- 869.35322848 g/mol
- Structure
-
- IUPAC Name
- 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2(51),3,5,10(50),11,13,18,23,32(47),33,35(46),39(43),41-tridecaen-36-yne-17,44-dione
- InChI
- InChI=1S/C51H55N3O6S2/c1-2-4-42-34-13-18-51(59)29-49(42)17-14-36(55)10-7-31-9-12-45(57)47(22-31)60-20-16-32-8-11-44(56)41(21-32)40-25-46(58)37-15-19-54-43(37)6-3-5-33-23-39(48(52)53)35(24-38(33)40)27-61-62-30-50(51,26-34)28-49/h8-9,11-15,17-19,21-24,34,40,42,48,54,56-57,59H,2,4,6-7,10,16,20,25-30,52-53H2,1H3
- InChI Key
- OQKBXJAYKUBWLJ-UHFFFAOYSA-N
- SMILES
- O=C1C=CC23CC4(O)C=CC(CC4(CSSCC5=CC6=C(C#CCC=7NC=CC7C(=O)CC6C8=CC(=CC=C8O)CCOC9=CC(=CC=C9O)CC1)C=C5C(N)N)C2)C3CCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0101630
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 62 | Ring Count | 9 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 10 | Hydrogen Bond Donor Count | 6 |
| Topological Polar Surface Area | 171.89 Å2 | LogP | 6.711 |
| LogS | -6.435 | LogD | 4.515 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.994 |
| HIA | 0.03 | F20 % | 0.837 |
| F30 % | 0.011 | Caco-2 | -6.207 |
| MDCK | -5.793 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.157 | PPB | 96.123 |
| VD | 1.704 | Fu | 2.498 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.38 |
| CYP2A6 substrate | 0.444 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.267 | CYP2C19 substrate | 0.619 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.72 |
| CYP2D6 substrate | 0.433 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.979 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.189 | CL | 7.518 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.627 | Hepatotoxicity | 0.036 |
| Mutagenicity | 0.214 | Rat Oral Acute Toxicity | 0.748 |
| FDAMDD | 0.999 | Skin Sensitization | 0.517 |
| Carcinogenicity | 0.101 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.316 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.228 | IGC50 | 6.309 |
| LC50FM | 5.232 | LC50DM | 6.913 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.994 |
| NR-AhR | 0.521 | NR-Aromatase | 0.99 |
| NR-ER | 0.904 | NR-ER-LBD | 0.986 |
| NR-PPAR-gamma | 0.989 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.977 | SR-HSE | 0.984 |
| SR-MMP | 0.949 | SR-p53 | 0.985 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.