Compound information
- Natural Products
- ZC2425193
- Molecular Formula
- C25H26N6O2
- Molecular Weight
- 442.211724072 g/mol
- Structure
-
- IUPAC Name
- (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxy-quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
- InChI
- InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1
- InChI Key
- FSXCKIBROURMFT-VGSWGCGISA-N
- SMILES
- C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1
- Source
- ZINC000113384840
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.62 Å2 | LogP | 3.544 |
| LogS | -3.35 | LogD | 3.15 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.495 |
| HIA | 0.958 | F20 % | 0.987 |
| F30 % | 0.889 | Caco-2 | -4.918 |
| MDCK | -5.5 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.074 | PPB | 70.364 |
| VD | 1.354 | Fu | 1.087 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.941 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.199 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.663 |
| CYP3A4 inhibitor | 0.825 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.621 | CL | 7.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.928 | Skin Sensitization | 0.148 |
| Carcinogenicity | 0.534 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.202 | IGC50 | 3.232 |
| LC50FM | -11.269 | LC50DM | -3.92 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.613 |
| NR-AhR | 0.971 | NR-Aromatase | 0.03 |
| NR-ER | 0.389 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.477 | SR-ARE | 0.604 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.543 |
| SR-MMP | 0.635 | SR-p53 | 0.747 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.