ID: ALA3978660
Chembl Id: CHEMBL3978660
PubChem CID: 71667458
Max Phase: Preclinical
Molecular Formula: C34H43FN8O5
Molecular Weight: 662.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5(C)C)nc4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C34H43FN8O5/c1-7-41-19-34(5,6)48-29-27(30(41)44)28(39-31(40-29)42-12-14-46-18-21(42)2)22-8-10-25(24(35)16-22)38-32(45)37-23-9-11-26(36-17-23)43-13-15-47-20-33(43,3)4/h8-11,16-17,21H,7,12-15,18-20H2,1-6H3,(H2,37,38,45)/t21-/m0/s1
Standard InChI Key: NCVXSPNSLWOBSG-NRFANRHFSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 662.77 | Molecular Weight (Monoisotopic): 662.3340 | AlogP: 4.80 | #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: 5.37 | CX LogP: 4.94 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.38 | Np Likeness Score: -1.24 |
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
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