Compound information
- Natural Products
- NACP101882
- Molecular Formula
- C57H82N4O9
- Molecular Weight
- 966.608180204 g/mol
- Structure
-
- IUPAC Name
- 11-ethyl-30-hydroxy-31-[3-[2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentoxy]-18-[(4-hydroxy-3-methoxy-phenyl)methyl]-7-(3-hydroxypropyl)-27-(methylamino)-26,28-diazahexacyclo[27.3.1.02,6.02,14.08,13.018,22]tritriaconta-1(32),15,26,29(33),30-pentaen-24-yn-17-one
- InChI
- InChI=1S/C57H82N4O9/c1-5-37-15-17-42-43(13-9-26-62)45-14-7-23-57(45)41-32-47(53(67)50(33-41)70-55(36-58-2)24-21-39(34-55)31-52(66)69-28-10-27-63)61-54(59-3)60-25-8-12-40-11-6-22-56(40,51(65)20-18-46(57)44(42)29-37)35-38-16-19-48(64)49(30-38)68-4/h16,18-20,30,32-33,37,39-40,42-46,52,58,62-64,66-67H,5-7,9-15,17,21-24,26-29,31,34-36H2,1-4H3,(H2,59,60,61)
- InChI Key
- PHCVRZLZRJUWMU-UHFFFAOYSA-N
- SMILES
- O=C1C=CC2C3CC(CC)CCC3C(CCCO)C4CCCC24C5=CC(OC6(CNC)CCC(CC(O)OCCCO)C6)=C(O)C(=C5)NC(=NC#CCC7CCCC17CC8=CC=C(O)C(OC)=C8)NC
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0134623
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 70 | Ring Count | 8 |
| Heteroatom Count | 13 | Rotatable Bond Count | 17 |
| Hydrogen Bond Acceptor Count | 13 | Hydrogen Bond Donor Count | 8 |
| Topological Polar Surface Area | 194.36 Å2 | LogP | 7.08 |
| LogS | -5.889 | LogD | 5.177 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.998 |
| HIA | 0.755 | F20 % | 0.834 |
| F30 % | 0.008 | Caco-2 | -5.683 |
| MDCK | -5.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 104.674 |
| VD | 1.723 | Fu | 2.083 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.48 |
| CYP2A6 substrate | 0.492 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.023 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.203 | CYP2E1 substrate | 0.041 |
| CYP3A4 inhibitor | 0.992 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 10.709 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.438 | Hepatotoxicity | 0.149 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.999 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.345 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.954 | IGC50 | 4.424 |
| LC50FM | 3.606 | LC50DM | 5.667 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.624 |
| NR-AhR | 0.013 | NR-Aromatase | 0.99 |
| NR-ER | 0.377 | NR-ER-LBD | 0.938 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.953 |
| SR-MMP | 0.837 | SR-p53 | 0.78 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.