| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983548
Max Phase: Preclinical
Molecular Formula: C37H34ClN3O5S
Molecular Weight: 668.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)cc1
Standard InChI: InChI=1S/C37H34ClN3O5S/c1-45-31-16-18-33(19-17-31)47(43,44)39-37(42)35-20-15-30(25-36(35)46-32-8-3-2-4-9-32)41-23-21-40(22-24-41)26-28-7-5-6-10-34(28)27-11-13-29(38)14-12-27/h2-20,25H,21-24,26H2,1H3,(H,39,42)
Standard InChI Key: NHOOMCROSFSDFP-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: 668.22 | Molecular Weight (Monoisotopic): 667.1908 | AlogP: 7.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.18 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 8.24 | CX LogP: 6.35 | CX LogD: 6.43 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.17 | Np Likeness Score: -1.19 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):