| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199461
Max Phase: Preclinical
Molecular Formula: C33H27N3O4S
Molecular Weight: 561.66
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1cccc(C(C)=O)c1
Standard InChI: InChI=1S/C33H27N3O4S/c1-3-40-32(39)27-18-34-33-36(30(27)24-13-9-12-23(16-24)21(2)37)31(38)29(41-33)17-25-20-35(19-22-10-5-4-6-11-22)28-15-8-7-14-26(25)28/h4-18,20,30H,3,19H2,1-2H3/b29-17-/t30-/m0/s1
Standard InChI Key: YFOWWQUPARMZQZ-HJRUQSCCSA-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
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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: 561.66 | Molecular Weight (Monoisotopic): 561.1722 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.22 | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -1.01 |
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):