| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5181865
Max Phase: Preclinical
Molecular Formula: C35H26N4O2S
Molecular Weight: 566.69
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C35H26N4O2S/c40-33(37-27-16-8-3-9-17-27)29-21-36-35-39(32(29)25-14-6-2-7-15-25)34(41)31(42-35)20-26-23-38(22-24-12-4-1-5-13-24)30-19-11-10-18-28(26)30/h1-21,23,32H,22H2,(H,37,40)/b31-20-/t32-/m1/s1
Standard InChI Key: FGLVLXDXUNBIQC-PFYATKOYSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Bcl-xL/Bcl-2-like protein 11 53 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BCL2/BID 18 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 |
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Properties
| Molecular Weight: 566.69 | Molecular Weight (Monoisotopic): 566.1776 | AlogP: 5.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 3.65 | CX LogP: 7.41 | CX LogD: 7.41 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: -1.15 |
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):