ID: ALA3954867
Chembl Id: CHEMBL3954867
PubChem CID: 89721896
Max Phase: Preclinical
Molecular Formula: C34H39F3N8O4
Molecular Weight: 680.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccnc(N5CCC(F)(F)CC5)c4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C34H39F3N8O4/c1-4-43-19-33(2,3)49-29-27(30(43)46)28(41-31(42-29)45-17-22-6-7-23(18-45)48-22)20-5-8-25(24(35)15-20)40-32(47)39-21-9-12-38-26(16-21)44-13-10-34(36,37)11-14-44/h5,8-9,12,15-16,22-23H,4,6-7,10-11,13-14,17-19H2,1-3H3,(H2,38,39,40,47)
Standard InChI Key: QEDBHAYEBUQIOA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 680.73 | Molecular Weight (Monoisotopic): 680.3046 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 6.79 | CX LogP: 5.64 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.34 | Np Likeness Score: -1.00 |
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source(1):
