| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4588774
Max Phase: Preclinical
Molecular Formula: C21H22FN3O
Molecular Weight: 351.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnc3ccn(CC(=O)N4CCCCC4)c3c2)ccc1F
Standard InChI: InChI=1S/C21H22FN3O/c1-15-11-16(5-6-18(15)22)17-12-20-19(23-13-17)7-10-25(20)14-21(26)24-8-3-2-4-9-24/h5-7,10-13H,2-4,8-9,14H2,1H3
Standard InChI Key: ANLDZCKRYVHYMM-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 2 915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 351.43 | Molecular Weight (Monoisotopic): 351.1747 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.34 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.85 |
References
| 1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA.. (2019) 1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators., 10 (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542] |
Source
Source(1):