ID: ALA417544
Chembl Id: CHEMBL417544
PubChem CID: 13792576
Max Phase: Preclinical
Molecular Formula: C12H10ClNO4
Molecular Weight: 267.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C12H10ClNO4/c13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h1,3,5,14H,2,4H2,(H,15,16)(H,17,18)
Standard InChI Key: NUWJPVLEOLACPU-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 267.67 | Molecular Weight (Monoisotopic): 267.0298 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.42 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: -4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.43 |
| 1. Salituro FG, Harrison BL, Baron BM, Nyce PL, Stewart KT, Kehne JH, White HS, McDonald IA.. (1992) 3-(2-Carboxyindol-3-yl)propionic acid-based antagonists of the N-methyl-D-aspartic acid receptor associated glycine binding site., 35 (10): [PMID:1534125] [10.1021/jm00088a014] |
| 2. Salituro FG, Harrison BL, Baron BM, Nyce PL, Stewart KT, McDonald IA.. (1990) 3-(2-carboxyindol-3-yl)propionic acid derivatives: antagonists of the strychnine-insensitive glycine receptor associated with the N-methyl-D-aspartate receptor complex., 33 (11): [PMID:2146391] [10.1021/jm00173a003] |
| 3. Akladios FN, Nadvi NA, Park J, Hanrahan JR, Kapoor V, Gorrell MD, Church WB.. (2012) Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I., 22 (4): [PMID:22281190] [10.1016/j.bmcl.2011.12.138] |
| 4. Baqi Y, Pillaiyar T, Abdelrahman A, Kaufmann O, Alshaibani S, Rafehi M, Ghasimi S, Akkari R, Ritter K, Simon K, Spinrath A, Kostenis E, Zhao Q, Köse M, Namasivayam V, Müller CE.. (2018) 3-(2-Carboxyethyl)indole-2-carboxylic Acid Derivatives: Structural Requirements and Properties of Potent Agonists of the Orphan G Protein-Coupled Receptor GPR17., 61 (18): [PMID:30048589] [10.1021/acs.jmedchem.7b01768] |
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