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ID: ALA5193025
Max Phase: Preclinical
Molecular Formula: C23H22F3NO10
Molecular Weight: 529.42
Associated Items:
ID: ALA5193025
Max Phase: Preclinical
Molecular Formula: C23H22F3NO10
Molecular Weight: 529.42
Associated Items:
Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Standard InChI Key: VLBBOLJDXZIPOG-NOYKIMNZSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 529.42 | Molecular Weight (Monoisotopic): 529.1196 | AlogP: 2.40 | #Rotatable Bonds: 7 |
Polar Surface Area: 154.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.01 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: 0.23 |
1. Bum-Erdene K, Collins PM, Hugo MW, Tarighat SS, Fei F, Kishor C, Leffler H, Nilsson UJ, Groffen J, Grice ID, Heisterkamp N, Blanchard H.. (2022) Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia., 65 (8.0): [PMID:35427125] [10.1021/acs.jmedchem.1c01296] |
Source(1):