ID: ALA3976146
Chembl Id: CHEMBL3976146
PubChem CID: 89714892
Max Phase: Preclinical
Molecular Formula: C33H39FN8O5
Molecular Weight: 646.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C33H39FN8O5/c1-5-40-18-33(3,4)47-29-27(30(40)43)28(38-31(39-29)41-10-11-45-16-19(41)2)20-6-8-25(24(34)12-20)37-32(44)36-21-7-9-26(35-14-21)42-15-23-13-22(42)17-46-23/h6-9,12,14,19,22-23H,5,10-11,13,15-18H2,1-4H3,(H2,36,37,44)/t19-,22-,23-/m0/s1
Standard InChI Key: HFVSMEJPBZFHSX-VJBMBRPKSA-N
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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: 646.72 | Molecular Weight (Monoisotopic): 646.3027 | AlogP: 4.16 | #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: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.40 | Np Likeness Score: -1.11 |
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source(1):
