ID: ALA3970512
Chembl Id: CHEMBL3970512
PubChem CID: 89714585
Max Phase: Preclinical
Molecular Formula: C35H43FN8O5
Molecular Weight: 674.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5(C)C)nc4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C35H43FN8O5/c1-6-42-19-35(4,5)49-30-28(31(42)45)29(40-32(41-30)44-23-9-10-24(44)18-48-17-23)21-7-11-26(25(36)15-21)39-33(46)38-22-8-12-27(37-16-22)43-13-14-47-20-34(43,2)3/h7-8,11-12,15-16,23-24H,6,9-10,13-14,17-20H2,1-5H3,(H2,38,39,46)
Standard InChI Key: VGOKZTSLSNWLFD-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 |
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| Molecular Weight: 674.78 | Molecular Weight (Monoisotopic): 674.3340 | AlogP: 4.94 | #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: 5.05 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.37 | Np Likeness Score: -1.15 |
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source(1):
