| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4848284
Max Phase: Preclinical
Molecular Formula: C19H13N3OS
Molecular Weight: 331.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1=C(C#N)c2ccc(N3CCSCC3)c3cccc(c23)C1=O
Standard InChI: InChI=1S/C19H13N3OS/c20-10-15-12-4-5-17(22-6-8-24-9-7-22)13-2-1-3-14(18(12)13)19(23)16(15)11-21/h1-5H,6-9H2
Standard InChI Key: QHLRHJLFVYIFBN-UHFFFAOYSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-2 3787 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 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: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 331.40 | Molecular Weight (Monoisotopic): 331.0779 | AlogP: 3.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.75 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.06 |
References
| 1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z.. (2021) A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction., 220 [PMID:33906046] [10.1016/j.ejmech.2021.113452] |
| 2. 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):