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ID: ALA5266387
Max Phase: Preclinical
Molecular Formula: C26H21N5O3S
Molecular Weight: 483.55
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(=O)n(Cc3ccccc3)c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc2c1
Standard InChI: InChI=1S/C26H21N5O3S/c1-17-7-12-22-23(13-17)27-26(30(24(22)32)14-18-5-3-2-4-6-18)35-16-20-15-31(29-28-20)21-10-8-19(9-11-21)25(33)34/h2-13,15H,14,16H2,1H3,(H,33,34)
Standard InChI Key: LNMIYHCOSIHDEA-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II beta 959 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Epidermal growth factor receptor erbB1 33727 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 |
|---|
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: 483.55 | Molecular Weight (Monoisotopic): 483.1365 | AlogP: 4.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.90 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: 3.24 | CX LogP: 5.28 | CX LogD: 2.67 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.92 |
References
| 1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
Source
Source(1):