Name And Identifier
ID: ALA1774353
Max Phase: Preclinical
Molecular Formula: C22H29N5O3
Molecular Weight: 411.51
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| Ki | 1 |
| Ratio Ki | 2 |
| IC50 | 4 |
| CL | 1 |
| Vdss | 1 |
| T1/2 | 1 |
| AUC | 1 |
| F | 1 |
| PPB | 3 |
| Inhibition | 4 |
| Assay Summary | Count |
|---|---|
| A-ADME | 8 |
| B-Binding | 5 |
| F-Functional | 6 |
Properties
| Molecular Weight: 411.51 | Molecular Weight (Monoisotopic): 411.2270 |
| AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL |
| HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 |
| HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 3.76 |
| CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 |
| QED Weighted: 0.80 | Np Likeness Score: -1.21 |
References
| 1. Cohen F, Bergeron P, Blackwood E, Bowman KK, Chen H, Dipasquale AG, Epler JA, Koehler MF, Lau K, Lewis C, Liu L, Ly CQ, Malek S, Nonomiya J, Ortwine DF, Pei Z, Robarge KD, Sideris S, Trinh L, Truong T, Wu J, Zhao X, Lyssikatos JP.. (2011) . Potent, selective, and orally bioavailable inhibitors of mammalian target of rapamycin (mTOR) kinase based on a quaternary substituted dihydrofuropyrimidine., 54 (9): [PMID:21495671] |
Source
Source(1):