| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3925990
Max Phase: Preclinical
Molecular Formula: C48H52ClF6N7O5S
Molecular Weight: 988.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCN(C(CF)CF)CC5)c(C(F)(F)F)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C48H52ClF6N7O5S/c1-46(2)13-12-32(38(24-46)31-6-8-33(49)9-7-31)29-60-18-20-62(21-19-60)34-10-11-37(43(22-34)67-42-5-3-4-41-39(42)28-57-58-41)44(63)59-68(64,65)36-23-40(48(53,54)55)45(56-27-36)66-30-47(52)14-16-61(17-15-47)35(25-50)26-51/h3-11,22-23,27-28,35H,12-21,24-26,29-30H2,1-2H3,(H,57,58)(H,59,63)
Standard InChI Key: AOBJZOLOYKUKPV-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: 988.50 | Molecular Weight (Monoisotopic): 987.3343 | AlogP: 9.82 | #Rotatable Bonds: 15 |
| Polar Surface Area: 132.99 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 7.96 | CX LogP: 7.08 | CX LogD: 7.17 |
| Aromatic Rings: 5 | Heavy Atoms: 68 | QED Weighted: 0.10 | Np Likeness Score: -0.94 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):