ID: ALA5276011
Chembl Id: CHEMBL5276011
Max Phase: Preclinical
Molecular Formula: C18H14N4O3
Molecular Weight: 334.34
Associated Items:
Canonical SMILES: O=C(NN=C(c1ccccn1)c1ccccn1)c1ccc(O)cc1O
Standard InChI: InChI=1S/C18H14N4O3/c23-12-7-8-13(16(24)11-12)18(25)22-21-17(14-5-1-3-9-19-14)15-6-2-4-10-20-15/h1-11,23-24H,(H,22,25)
Standard InChI Key: KQSKHXUEWZVPRF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.34 | Molecular Weight (Monoisotopic): 334.1066 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.88 | CX Basic pKa: 2.38 | CX LogP: 3.09 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.75 |
| 1. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA.. (2021) Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis., 64 (13.0): [PMID:34132534] [10.1021/acs.jmedchem.1c00093] |
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