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ID: ALA3983719
Max Phase: Preclinical
Molecular Formula: C10H11FN2O6S
Molecular Weight: 306.27
Molecule Type: Small molecule
Associated Items:
ID: ALA3983719
Max Phase: Preclinical
Molecular Formula: C10H11FN2O6S
Molecular Weight: 306.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)O
Standard InChI: InChI=1S/C10H11FN2O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
Standard InChI Key: SHOWNKVGAYTRRR-JAMMHHFISA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 306.27 | Molecular Weight (Monoisotopic): 306.0322 | AlogP: -1.03 | #Rotatable Bonds: 6 |
Polar Surface Area: 146.79 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.12 | CX Basic pKa: 8.58 | CX LogP: -3.04 | CX LogD: -6.25 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -1.07 |
1. Hansen JC, Bjørn-Yoshimoto WE, Bisballe N, Nielsen B, Jensen AA, Bunch L.. (2016) β-Sulfonamido Functionalized Aspartate Analogues as Excitatory Amino Acid Transporter Inhibitors: Distinct Subtype Selectivity Profiles Arising from Subtle Structural Differences., 59 (19): [PMID:27636002] [10.1021/acs.jmedchem.6b01066] |
Source(1):