| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983630
Max Phase: Preclinical
Molecular Formula: C43H43ClN4O4
Molecular Weight: 715.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(O)cc2)c1
Standard InChI: InChI=1S/C43H43ClN4O4/c1-29-7-6-10-34(23-29)48(33-13-15-36(49)16-14-33)43(51)39-26-41(46-18-5-4-11-40(39)46)38-25-32(44)12-17-37(38)42(50)47-27-31-9-3-2-8-30(31)24-35(47)28-45-19-21-52-22-20-45/h2-3,6-10,12-17,23,25-26,35,49H,4-5,11,18-22,24,27-28H2,1H3/t35-/m0/s1
Standard InChI Key: BKKAYOLVZGZKHW-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: 715.29 | Molecular Weight (Monoisotopic): 714.2973 | AlogP: 8.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 6.54 | CX LogP: 7.89 | CX LogD: 7.82 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.18 | Np Likeness Score: -1.08 |
References
| 1. (2015) Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, |
Source
Source(1):