| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4780968
Max Phase: Preclinical
Molecular Formula: C16H12Cl3I2N3OS
Molecular Weight: 654.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1
Standard InChI: InChI=1S/C16H12Cl3I2N3OS/c17-16(18,19)14(23-13(25)9-2-1-3-11(21)8-9)24-15(26)22-12-6-4-10(20)5-7-12/h1-8,14H,(H,23,25)(H2,22,24,26)
Standard InChI Key: SQOVTFHBSUSOAM-UHFFFAOYSA-N
Associated Targets(Human)
Myc proto-oncogene protein 1178 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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c-Myc/c-Max 51 Activities
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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 |
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Properties
| Molecular Weight: 654.53 | Molecular Weight (Monoisotopic): 652.7856 | AlogP: 5.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 6.63 | CX LogD: 6.63 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.18 | Np Likeness Score: -1.91 |
References
| 1. Chen L,Cheng B,Sun Q,Lai L. (2021) Ligand-based optimization and biological evaluation of N-(2,2,2-trichloro-1-(3-phenylthioureido)ethyl)acetamide derivatives as potent intrinsically disordered protein c-Myc inhibitors., 31 [PMID:33246106] [10.1016/j.bmcl.2020.127711] |
Source
Source(1):