| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983424
Max Phase: Preclinical
Molecular Formula: C44H44N4O6
Molecular Weight: 724.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C44H44N4O6/c1-29-9-11-32(12-10-29)48(33-13-15-35(49)16-14-33)44(51)38-23-40(46-17-5-4-8-39(38)46)36-24-41-42(54-28-53-41)25-37(36)43(50)47-26-31-7-3-2-6-30(31)22-34(47)27-45-18-20-52-21-19-45/h2-3,6-7,9-16,23-25,34,49H,4-5,8,17-22,26-28H2,1H3/t34-/m0/s1
Standard InChI Key: QUGHPCQVWVBKGY-UMSFTDKQSA-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: 724.86 | Molecular Weight (Monoisotopic): 724.3261 | AlogP: 7.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 6.51 | CX LogP: 6.91 | CX LogD: 6.85 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.19 | Np Likeness Score: -0.70 |
References
| 1. (2015) Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, |
Source
Source(1):