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ID: ALA2009804
Max Phase: Preclinical
Molecular Formula: C20H19N7O
Molecular Weight: 373.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2nc3cc(/N=N/c4ccc(N)nc4N)ccc3c(N)c2c1
Standard InChI: InChI=1S/C20H19N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10H,2H2,1H3,(H2,22,24)(H4,21,23,25)/b27-26+
Standard InChI Key: QNWGRUNKGVWOTA-CYYJNZCTSA-N
Associated Targets(Human)
ST486 111 Activities
Daudi 625 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 373.42 | Molecular Weight (Monoisotopic): 373.1651 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 137.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.27 | CX LogP: 3.60 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.71 |
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):