| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983908
Max Phase: Preclinical
Molecular Formula: C46H46N6O6
Molecular Weight: 778.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ncc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
Standard InChI: InChI=1S/C46H46N6O6/c1-48-40-14-11-34(23-32(40)27-47-48)52(33-9-12-36(53)13-10-33)46(55)39-24-42(50-15-5-4-8-41(39)50)37-25-43-44(58-21-20-57-43)26-38(37)45(54)51-28-31-7-3-2-6-30(31)22-35(51)29-49-16-18-56-19-17-49/h2-3,6-7,9-14,23-27,35,53H,4-5,8,15-22,28-29H2,1H3/t35-/m0/s1
Standard InChI Key: DFFPSTDTLQMNOX-DHUJRADRSA-N
Associated Targets(non-human)
Apoptosis regulator Bcl-2 542 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 778.91 | Molecular Weight (Monoisotopic): 778.3479 | AlogP: 6.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.53 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 6.52 | CX LogP: 5.73 | CX LogD: 5.67 |
| Aromatic Rings: 6 | Heavy Atoms: 58 | QED Weighted: 0.19 | Np Likeness Score: -0.94 |
References
| 1. (2015) Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, |
Source
Source(1):