| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197760
Max Phase: Preclinical
Molecular Formula: C20H23N7O
Molecular Weight: 377.45
Associated Items:
Representations
Canonical SMILES: O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
Standard InChI: InChI=1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)
Standard InChI Key: SGVKMHGESLELKH-UHFFFAOYSA-N
Associated Targets(Human)
N-lysine methyltransferase SMYD2 395 Activities
KYSE-150 cell line 174 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 |
|---|
Properties
| Molecular Weight: 377.45 | Molecular Weight (Monoisotopic): 377.1964 | AlogP: 1.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 5.23 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -2.28 |
References
| 1. Zheng Q, Zhang W, Rao GW.. (2022) Protein Lysine Methyltransferase SMYD2: A Promising Small Molecule Target for Cancer Therapy., 65 (15.0): [PMID:35914250] [10.1021/acs.jmedchem.2c00325] |
Source
Source(1):