| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3927113
Max Phase: Preclinical
Molecular Formula: C47H53ClN8O6S
Molecular Weight: 893.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C47H53ClN8O6S/c1-47(2)19-16-32(39(28-47)31-6-8-33(48)9-7-31)29-53-22-24-55(25-23-53)36-12-14-38(44(26-36)62-43-5-3-4-41-45(43)50-30-49-41)46(57)52-63(60,61)37-13-15-40(42(27-37)56(58)59)51-34-17-20-54(21-18-34)35-10-11-35/h3-9,12-15,26-27,30,34-35,51H,10-11,16-25,28-29H2,1-2H3,(H,49,50)(H,52,57)
Standard InChI Key: GSUQXGOHVLEXDA-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 |
|---|
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: 893.51 | Molecular Weight (Monoisotopic): 892.3497 | AlogP: 8.86 | #Rotatable Bonds: 13 |
| Polar Surface Area: 166.04 | Molecular Species: ZWITTERION | 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: 8.61 | CX LogP: 6.76 | CX LogD: 6.32 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: -1.07 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):