| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5182721
Max Phase: Preclinical
Molecular Formula: C43H42N2O6
Molecular Weight: 682.82
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(O)c(-c3ccc4c(C(=O)NCC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NCC(C)c2ccccc2)c1C
Standard InChI: InChI=1S/C43H42N2O6/c1-23-18-33-32(37(27(23)5)42(50)44-21-25(3)28-12-8-6-9-13-28)19-24(2)36(40(33)48)31-17-16-30-34(39(31)47)20-35(46)41(49)38(30)43(51)45-22-26(4)29-14-10-7-11-15-29/h6-20,25-26,46-49H,21-22H2,1-5H3,(H,44,50)(H,45,51)
Standard InChI Key: PAQMNQMJIIMSDG-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer 28 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCL1-BAK1 complex 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BCL2A1/BAK1 4 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: | 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: 682.82 | Molecular Weight (Monoisotopic): 682.3043 | AlogP: 8.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.99 | CX Basic pKa: | CX LogP: 9.48 | CX LogD: 9.38 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.08 | Np Likeness Score: 0.17 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):