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ID: ALA4164043
Max Phase: Preclinical
Molecular Formula: C15H19FN2O2
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCC[C@H]1N1CC[C@@H](c2ccc(O)cc2)[C@H](F)C1
Standard InChI: InChI=1S/C15H19FN2O2/c16-13-9-18(14-5-7-17-15(14)20)8-6-12(13)10-1-3-11(19)4-2-10/h1-4,12-14,19H,5-9H2,(H,17,20)/t12-,13+,14+/m0/s1
Standard InChI Key: QABDWYLCNHDSIK-BFHYXJOUSA-N
Associated Targets(Human)
GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
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GRIN2C Tclin Glutamate [NMDA] receptor subunit epsilon 3 (47 Activities)
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GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 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: 278.33 | Molecular Weight (Monoisotopic): 278.1431 | AlogP: 1.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 6.35 | CX LogP: 1.05 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: 0.51 |
References
| 1. Marcin LR, Warrier J, Thangathirupathy S, Shi J, Karageorge GN, Pearce BC, Ng A, Park H, Kempson J, Li J, Zhang H, Mathur A, Reddy AB, Nagaraju G, Tonukunuru G, Gupta GVRKM, Kamble M, Mannoori R, Cheruku S, Jogi S, Gulia J, Bastia T, Sanmathi C, Aher J, Kallem R, Srikumar BN, Vijaya KK, Naidu PS, Paschapur M, Kalidindi N, Vikramadithyan R, Ramarao M, Denton R, Molski T, Shields E, Subramanian M, Zhuo X, Nophsker M, Simmermacher J, Sinz M, Albright C, Bristow LJ, Islam I, Bronson JJ, Olson RE, King D, Thompson LA, Macor JE.. (2018) BMS-986163, a Negative Allosteric Modulator of GluN2B with Potential Utility in Major Depressive Disorder., 9 (5): [PMID:29795762] [10.1021/acsmedchemlett.8b00080] |
Source
Source(1):