Compound information
- Natural Products
- ZC2267506
- Molecular Formula
- C32H39N9O2
- Molecular Weight
- 581.322671488 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[4-(2-aminoethyl)piperazin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]but-2-en-1-one
- InChI
- InChI=1S/C32H39N9O2/c33-14-17-39-20-18-38(19-21-39)15-5-9-28(42)40-16-4-6-25(22-40)41-32-29(31(34)35-23-36-32)30(37-41)24-10-12-27(13-11-24)43-26-7-2-1-3-8-26/h1-3,5,7-13,23,25H,4,6,14-22,33H2,(H2,34,35,36)/b9-5+/t25-/m1/s1
- InChI Key
- RQQVGXHWCJBNPV-DSCGJTOLSA-N
- SMILES
- NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
- Source
- ZINC000202160186
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 6 |
| Heteroatom Count | 11 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 10 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 131.66 Å2 | LogP | 2.625 |
| LogS | -2.614 | LogD | 3.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 1.0 |
| HIA | 0.967 | F20 % | 0.883 |
| F30 % | 0.813 | Caco-2 | -5.673 |
| MDCK | -5.427 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.131 | PPB | 65.818 |
| VD | 1.559 | Fu | 0.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.079 | CYP2B6 substrate | 0.333 |
| CYP2C19 inhibitor | 0.087 | CYP2C19 substrate | 0.216 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.885 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.113 |
| CYP3A4 inhibitor | 0.734 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 10.73 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.537 | Hepatotoxicity | 0.539 |
| Mutagenicity | 0.984 | Rat Oral Acute Toxicity | 0.368 |
| FDAMDD | 0.962 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.107 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.494 | IGC50 | 4.232 |
| LC50FM | -15.956 | LC50DM | -7.693 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.627 |
| NR-AhR | 0.501 | NR-Aromatase | 0.011 |
| NR-ER | 0.245 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.12 |
| SR-MMP | 0.012 | SR-p53 | 0.246 |