| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4644636
Max Phase: Preclinical
Molecular Formula: C21H14ClF4N5O2
Molecular Weight: 479.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F
Standard InChI: InChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-4-2-12(6-27)19(22)18(16)20(32)30-8-13-9-31(29-15(13)10-30)17-5-3-14(23)7-28-17/h2-5,7,9,11H,8,10H2,1H3/t11-/m0/s1
Standard InChI Key: MKIWATPNTUGKEL-NSHDSACASA-N
Associated Targets(Human)
Glycine transporter 1 2077 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Glycine transporter 1 255 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: 479.82 | Molecular Weight (Monoisotopic): 479.0772 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.57 |
References
| 1. Hudson AR, Santora VJ, Petroski RE, Almos TA, Anderson G, Barido R, Basinger J, Bellows CL, Bookser BC, Broadbent NJ, Cabebe C, Chai CK, Chen M, Chow S, Chung M, Heger L, Danks AM, Freestone GC, Gitnick D, Gupta V, Hoffmaster C, Kaplan AP, Kennedy MR, Lee D, Limberis J, Ly K, Mak CC, Masatsugu B, Morse AC, Na J, Neul D, Nikpur J, Renick J, Sebring K, Sevidal S, Tabatabaei A, Wen J, Xia S, Yan Y, Yoder ZW, Zook D, Peters M, Breitenbucher JG.. (2020) Azetidine-based selective glycine transporter-1 (GlyT1) inhibitors with memory enhancing properties., 30 (14): [PMID:32527538] [10.1016/j.bmcl.2020.127214] |
Source
Source(1):