| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986763
Max Phase: Preclinical
Molecular Formula: C43H38N4O6
Molecular Weight: 706.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2ccccc12)N(c1ccccc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C43H38N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-17,23-25,33,48H,18-22,26-28H2/t33-/m0/s1
Standard InChI Key: CTPOEKJMQNXTSZ-XIFFEERXSA-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: 706.80 | Molecular Weight (Monoisotopic): 706.2791 | AlogP: 6.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.19 | 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: 6.03 | CX LogD: 5.97 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.19 | Np Likeness Score: -0.78 |
References
| 1. (2015) Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, |
Source
Source(1):