| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3969907
Max Phase: Preclinical
Molecular Formula: C34H39FN8O5
Molecular Weight: 658.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C34H39FN8O5/c1-4-41-18-34(2,3)48-30-28(31(41)44)29(39-32(40-30)43-21-7-8-22(43)16-46-15-21)19-5-9-26(25(35)11-19)38-33(45)37-20-6-10-27(36-13-20)42-14-24-12-23(42)17-47-24/h5-6,9-11,13,21-24H,4,7-8,12,14-18H2,1-3H3,(H2,37,38,45)/t21?,22?,23-,24-/m0/s1
Standard InChI Key: YPTNSXVHACWVBJ-MXXWWZHRSA-N
Associated Targets(Human)
Serine/threonine-protein kinase mTOR 13850 Activities
PI3-kinase p85-alpha subunit 279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 658.74 | Molecular Weight (Monoisotopic): 658.3027 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 5.40 | CX LogP: 4.36 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.40 | Np Likeness Score: -0.91 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):