| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183849
Max Phase: Preclinical
Molecular Formula: C19H14N4O3S2
Molecular Weight: 410.48
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)/N=C2\C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C19H14N4O3S2/c1-12-6-8-13(9-7-12)28(25,26)23-16-10-17(27-19-20-11-21-22-19)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,22)/b23-16+
Standard InChI Key: HDOKKAMQZREOLG-XQNSMLJCSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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HepG2 196354 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 |
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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: 410.48 | Molecular Weight (Monoisotopic): 410.0507 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 0.63 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.21 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
| 2. Chan AM, Goodis CC, Pommier EG, Fletcher S.. (2022) Recent applications of covalent chemistries in protein-protein interaction inhibitors., 13 (8.0): [PMID:36092144] [10.1039/d2md00112h] |
| 3. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(2):