ID: ALA481437
Chembl Id: CHEMBL481437
Cas Number: 850013-02-4
PubChem CID: 11434210
Max Phase: Preclinical
Molecular Formula: C27H35Br4N3O3
Molecular Weight: 769.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
Standard InChI: InChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+
Standard InChI Key: PKWUEPCKAUUBLY-BQYQJAHWSA-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: 769.21 | Molecular Weight (Monoisotopic): 764.9412 | AlogP: 6.77 | #Rotatable Bonds: 15 |
| Polar Surface Area: 54.04 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.47 | CX LogP: 6.48 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: -0.18 |
| 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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