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ID: ALA583892
Max Phase: Preclinical
Molecular Formula: C19H16BrNO5S
Molecular Weight: 450.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O
Standard InChI: InChI=1S/C19H16BrNO5S/c1-3-25-17(22)10-21-18(23)16(27-19(21)24)9-12-5-7-15(26-12)13-6-4-11(2)8-14(13)20/h4-9H,3,10H2,1-2H3/b16-9-
Standard InChI Key: MQNCXPOMDAPQOF-SXGWCWSVSA-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: 450.31 | Molecular Weight (Monoisotopic): 448.9933 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.76 |
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):