ID: ALA1088970
Max Phase: Preclinical
Molecular Formula: C33H41N9O3
Molecular Weight: 611.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc(N5CC6CCC(C5)O6)n4)cc3)cc2)CC1
Standard InChI: InChI=1S/C33H41N9O3/c1-39-14-16-40(17-15-39)25-8-6-24(7-9-25)35-33(43)34-23-4-2-22(3-5-23)30-36-31(41-18-26-10-11-27(19-41)44-26)38-32(37-30)42-20-28-12-13-29(21-42)45-28/h2-9,26-29H,10-21H2,1H3,(H2,34,35,43)
Standard InChI Key: BTQDPEATCSVQBM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 611.75 | Molecular Weight (Monoisotopic): 611.3332 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 7.85 | CX LogP: 5.59 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.43 | Np Likeness Score: -0.87 |
| 1. Zask A, Verheijen JC, Richard DJ, Kaplan J, Curran K, Toral-Barza L, Lucas J, Hollander I, Yu K.. (2010) Discovery of 2-ureidophenyltriazines bearing bridged morpholines as potent and selective ATP-competitive mTOR inhibitors., 20 (8): [PMID:20227881] [10.1016/j.bmcl.2010.02.045] |
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