| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4786168
Max Phase: Preclinical
Molecular Formula: C20H20N6S
Molecular Weight: 376.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1
Standard InChI: InChI=1S/C20H20N6S/c1-25(2)15-10-8-14(9-11-15)12-21-24-20-23-17(13-27-20)19-22-16-6-4-5-7-18(16)26(19)3/h4-13H,1-3H3,(H,23,24)/b21-12-
Standard InChI Key: DVQCGHRKXVPKEM-MTJSOVHGSA-N
Associated Targets(Human)
TERT-RPE1 415 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Epidermal growth factor receptor erbB1 33727 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.49 | Molecular Weight (Monoisotopic): 376.1470 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.34 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.47 | CX Basic pKa: 12.62 | CX LogP: 5.17 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.94 |
References
| 1. Srour AM,Ahmed NS,Abd El-Karim SS,Anwar MM,El-Hallouty SM. (2020) Design, synthesis, biological evaluation, QSAR analysis and molecular modelling of new thiazol-benzimidazoles as EGFR inhibitors., 28 (18): [PMID:32828424] [10.1016/j.bmc.2020.115657] |
Source
Source(1):