| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3986974
Max Phase: Preclinical
Molecular Formula: C48H56ClN7O7S
Molecular Weight: 910.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCCO)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C48H56ClN7O7S/c1-48(2)19-15-34(41(31-48)33-7-9-35(49)10-8-33)32-54-24-26-55(27-25-54)37-11-13-40(46(29-37)63-45-6-3-5-42-39(45)16-20-50-42)47(58)52-64(61,62)38-12-14-43(44(30-38)56(59)60)51-36-17-22-53(23-18-36)21-4-28-57/h3,5-14,16,20,29-30,36,50-51,57H,4,15,17-19,21-28,31-32H2,1-2H3,(H,52,58)
Standard InChI Key: QZAUECLCESWROF-UHFFFAOYSA-N
Associated Targets(non-human)
Apoptosis regulator Bcl-2 542 Activities
Bcl-2-like protein 1 598 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 910.54 | Molecular Weight (Monoisotopic): 909.3650 | AlogP: 8.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 173.38 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 8.67 | CX LogP: 6.46 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: -0.98 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):