| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281270
Max Phase: Preclinical
Molecular Formula: C28H24N4O4S2
Molecular Weight: 544.66
Associated Items:
Representations
Canonical SMILES: CCc1cccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
Standard InChI: InChI=1S/C28H24N4O4S2/c1-2-18-6-5-9-21(14-18)30-26(33)17-37-28-31-25-16-20-8-4-3-7-19(20)15-24(25)27(34)32(28)22-10-12-23(13-11-22)38(29,35)36/h3-16H,2,17H2,1H3,(H,30,33)(H2,29,35,36)
Standard InChI Key: AURNDRDGFOEYTM-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 (127892 Activities)
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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 |
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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: 544.66 | Molecular Weight (Monoisotopic): 544.1239 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -1.93 |
References
| 1. Bhatia P, Sharma V, Alam O, Manaithiya A, Alam P, Kahksha, Alam MT, Imran M.. (2020) Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019)., 204 [PMID:32739648] [10.1016/j.ejmech.2020.112640] |
Source
Source(1):