| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3933099
Max Phase: Preclinical
Molecular Formula: C47H51ClN8O6S
Molecular Weight: 891.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C#N)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C47H51ClN8O6S/c1-47(2)19-18-34(39(26-47)33-10-12-35(48)13-11-33)29-54-20-22-55(23-21-54)36-14-16-38(44(24-36)62-43-5-3-4-41-45(43)52-30-51-41)46(57)53-63(60,61)37-15-17-40(42(25-37)56(58)59)50-28-32-8-6-31(27-49)7-9-32/h3-5,10-17,24-25,30-32,50H,6-9,18-23,26,28-29H2,1-2H3,(H,51,52)(H,53,57)
Standard InChI Key: OWPKNLXIVUAVDD-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: 891.49 | Molecular Weight (Monoisotopic): 890.3341 | AlogP: 9.56 | #Rotatable Bonds: 13 |
| Polar Surface Area: 186.59 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 7.95 | CX LogP: 7.74 | CX LogD: 7.89 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: -1.05 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):