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ID: ALA4455512
Max Phase: Preclinical
Molecular Formula: C14H9N3O4S
Molecular Weight: 315.31
Molecule Type: Unknown
Associated Items:
ID: ALA4455512
Max Phase: Preclinical
Molecular Formula: C14H9N3O4S
Molecular Weight: 315.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
Standard InChI: InChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-4-5-11(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18)/b12-7+
Standard InChI Key: ZTDVAFBPHUYMFS-KPKJPENVSA-N
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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 |
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: 315.31 | Molecular Weight (Monoisotopic): 315.0314 | AlogP: 2.99 | #Rotatable Bonds: 3 |
Polar Surface Area: 109.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.85 | CX Basic pKa: 1.47 | CX LogP: 2.43 | CX LogD: 2.43 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.73 |
1. Wang Y, Dou X, Jiang L, Jin H, Zhang L, Zhang L, Liu Z.. (2019) Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia., 171 [PMID:30925338] [10.1016/j.ejmech.2019.03.039] |
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