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ID: ALA569154
Max Phase: Preclinical
Molecular Formula: C19H14ClNO7S
Molecular Weight: 435.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
Standard InChI: InChI=1S/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-
Standard InChI Key: OGCWBOKRFBYXTR-NVNXTCNLSA-N
Associated Targets(Human)
Integrin alpha-M/beta-2 32 Activities
Excitatory amino acid transporter 1 586 Activities
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Excitatory amino acid transporter 3 527 Activities
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Excitatory amino acid transporter 2 552 Activities
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Molecule Features
| 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 |
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: 435.84 | Molecular Weight (Monoisotopic): 435.0180 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.12 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.63 |
References
| 1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077] |
| 2. Hansen SW, Erichsen MN, Fu B, Bjørn-Yoshimoto WE, Abrahamsen B, Hansen JC, Jensen AA, Bunch L.. (2016) Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study., 59 (19): [PMID:27626828] [10.1021/acs.jmedchem.6b01058] |
Source
Source(1):