| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985747
Max Phase: Preclinical
Molecular Formula: C45H51ClN8O6S
Molecular Weight: 867.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C45H51ClN8O6S/c1-45(2)16-14-33(39(29-45)31-4-6-34(46)7-5-31)30-51-20-22-52(23-21-51)35-8-11-38(43(27-35)60-36-9-12-40-32(26-36)15-17-47-40)44(55)49-61(58,59)37-10-13-41(42(28-37)54(56)57)48-53-24-18-50(3)19-25-53/h4-13,15,17,26-28,47-48H,14,16,18-25,29-30H2,1-3H3,(H,49,55)
Standard InChI Key: YMCICBCGKZKBRE-UHFFFAOYSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-2 3787 Activities
Associated Targets(non-human)
Apoptosis regulator Bcl-2 542 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 867.47 | Molecular Weight (Monoisotopic): 866.3341 | AlogP: 8.00 | #Rotatable Bonds: 12 |
| Polar Surface Area: 156.39 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 7.96 | CX LogP: 6.95 | CX LogD: 7.14 |
| Aromatic Rings: 5 | Heavy Atoms: 61 | QED Weighted: 0.08 | Np Likeness Score: -0.99 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
| 2. (2015) Apoptosis-inducing agents for the treatment of cancer and immune and autoimmune diseases, |
Source
Source(1):