| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940742
Max Phase: Preclinical
Molecular Formula: C44H50ClN5O7S
Molecular Weight: 828.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C44H50ClN5O7S/c1-44(2)19-16-33(39(28-44)32-8-10-34(45)11-9-32)30-48-20-22-49(23-21-48)35-12-14-38(42(26-35)57-36-6-4-3-5-7-36)43(51)47-58(54,55)37-13-15-40(41(27-37)50(52)53)46-29-31-17-24-56-25-18-31/h3-15,26-27,31,46H,16-25,28-30H2,1-2H3,(H,47,51)
Standard InChI Key: FDRWZCDJGQBDLH-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: 828.43 | Molecular Weight (Monoisotopic): 827.3119 | AlogP: 8.78 | #Rotatable Bonds: 13 |
| Polar Surface Area: 143.35 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 7.96 | CX LogP: 7.51 | CX LogD: 7.64 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.10 | 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):