| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3945520
Max Phase: Preclinical
Molecular Formula: C45H48Cl2FN5O6S
Molecular Weight: 876.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C45H48Cl2FN5O6S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-12-35(42(24-33)59-40-5-3-4-39-37(40)27-49-50-39)43(54)51-60(55,56)34-11-13-41(38(47)25-34)58-29-45(48)16-22-57-23-17-45/h3-13,24-25,27H,14-23,26,28-29H2,1-2H3,(H,49,50)(H,51,54)
Standard InChI Key: GBRMEXCOMUAVCB-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: 876.88 | Molecular Weight (Monoisotopic): 875.2686 | AlogP: 9.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 126.09 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 7.96 | CX LogP: 6.88 | CX LogD: 7.01 |
| Aromatic Rings: 5 | Heavy Atoms: 60 | QED Weighted: 0.13 | Np Likeness Score: -1.03 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):