Compound information
- Natural Products
- ZC2729985
- Molecular Formula
- C27H29N5O3
- Molecular Weight
- 471.227039788 g/mol
- Structure
-
- IUPAC Name
- (7R)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m1/s1
- InChI Key
- RNOAOAWBMHREKO-JOCHJYFZSA-N
- SMILES
- C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
- Source
- ZINC000584641429
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 35 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 102.48 Å2 | LogP | 3.475 |
| LogS | -4.383 | LogD | 3.286 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.332 |
| HIA | 0.967 | F20 % | 0.982 |
| F30 % | 0.273 | Caco-2 | -5.176 |
| MDCK | -5.194 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 90.924 |
| VD | 1.981 | Fu | 1.442 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.559 |
| CYP2A6 substrate | 0.193 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.437 |
| CYP2C8 substrate | 0.447 | CYP2C9 inhibitor | 0.903 |
| CYP2C9 substrate | 0.948 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.289 |
| CYP3A4 inhibitor | 0.59 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.047 | CL | 5.317 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.918 |
| Mutagenicity | 0.345 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.866 | Skin Sensitization | 0.13 |
| Carcinogenicity | 0.127 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.485 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.406 | IGC50 | 4.269 |
| LC50FM | -12.147 | LC50DM | -5.753 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.603 | NR-AR-LBD | 0.662 |
| NR-AhR | 0.277 | NR-Aromatase | 0.087 |
| NR-ER | 0.615 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.612 |
| SR-MMP | 0.456 | SR-p53 | 0.768 |