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ID: ALA4869290
Max Phase: Preclinical
Molecular Formula: C17H17F3N6O2S2
Molecular Weight: 458.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4cn(C)nc4C(F)(F)F)cc23)CC1
Standard InChI: InChI=1S/C17H17F3N6O2S2/c1-3-30(27,28)26-6-4-25(5-7-26)15-11-8-13(29-16(11)22-10-21-15)12-9-24(2)23-14(12)17(18,19)20/h3,8-10H,1,4-7H2,2H3
Standard InChI Key: ZZBJDGWPOYZTGT-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 3 3216 Activities
MDA-MB-231 73002 Activities
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MDA-MB-436 532 Activities
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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 |
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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: 458.49 | Molecular Weight (Monoisotopic): 458.0807 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.97 |
References
| 1. Li Y, Yang G, Zhang J, Tang P, Yang C, Wang G, Chen J, Liu J, Zhang L, Ouyang L.. (2021) Discovery, Synthesis, and Evaluation of Highly Selective Vascular Endothelial Growth Factor Receptor 3 (VEGFR3) Inhibitor for the Potential Treatment of Metastatic Triple-Negative Breast Cancer., 64 (16.0): [PMID:34351741] [10.1021/acs.jmedchem.1c00678] |
Source
Source(1):