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ID: ALA4593786
Max Phase: Preclinical
Molecular Formula: C22H27Cl2F5N6O3S
Molecular Weight: 585.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
Standard InChI: InChI=1S/C22H26ClF5N6O3S.ClH/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28;/h2-3,12-13H,4-11,14H2,1H3,(H,29,35);1H
Standard InChI Key: UBNSABFEIYHZNC-UHFFFAOYSA-N
Associated Targets(Human)
Glycine transporter 1 2077 Activities
Glycine transporter 2 697 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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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: 585.00 | Molecular Weight (Monoisotopic): 584.1396 | AlogP: 3.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 5.81 | CX LogP: 3.08 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.52 | Np Likeness Score: -1.82 |
References
| 1. Cioffi CL, Liu S, Wolf MA, Guzzo PR, Sadalapure K, Parthasarathy V, Loong DT, Maeng JH, Carulli E, Fang X, Karunakaran K, Matta L, Choo SH, Panduga S, Buckle RN, Davis RN, Sakwa SA, Gupta P, Sargent BJ, Moore NA, Luche MM, Carr GJ, Khmelnitsky YL, Ismail J, Chung M, Bai M, Leong WY, Sachdev N, Swaminathan S, Mhyre AJ.. (2016) Synthesis and Biological Evaluation of N-((1-(4-(Sulfonyl)piperazin-1-yl)cycloalkyl)methyl)benzamide Inhibitors of Glycine Transporter-1., 59 (18): [PMID:27559615] [10.1021/acs.jmedchem.6b00914] |
Source
Source(1):