ID: ALA481438
Chembl Id: CHEMBL481438
Cas Number: 865722-85-6
PubChem CID: 11285671
Max Phase: Preclinical
Molecular Formula: C26H33Br4N3O3
Molecular Weight: 755.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
Standard InChI: InChI=1S/C26H33Br4N3O3/c1-31-9-4-12-35-25-20(27)14-18(15-21(25)28)6-7-24(34)32-10-5-13-36-26-22(29)16-19(17-23(26)30)8-11-33(2)3/h6-7,14-17,31H,4-5,8-13H2,1-3H3,(H,32,34)/b7-6+
Standard InChI Key: RATGKGRCESGIQD-VOTSOKGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 755.18 | Molecular Weight (Monoisotopic): 750.9255 | AlogP: 6.43 | #Rotatable Bonds: 15 |
| Polar Surface Area: 62.83 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.14 | CX LogP: 6.10 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: -0.04 |
| 1. Schroeder FC, Kau TR, Silver PA, Clardy J.. (2005) The psammaplysenes, specific inhibitors of FOXO1a nuclear export., 68 (4): [PMID:15844952] [10.1021/np049624z] |
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