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ID: ALA2153586
Max Phase: Preclinical
Molecular Formula: C25H19ClN4O
Molecular Weight: 426.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)c1
Standard InChI: InChI=1S/C25H19ClN4O/c26-21-6-1-4-20(16-21)17-9-11-19(12-10-17)25-30-29-23(31-25)8-2-7-22-14-13-18-5-3-15-27-24(18)28-22/h1,3-6,9-16H,2,7-8H2
Standard InChI Key: ARQMZUQHYGRGKL-UHFFFAOYSA-N
Associated Targets(Human)
Succinate receptor 1 78 Activities
2-oxoglutarate receptor 1 9 Activities
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Associated Targets(non-human)
Succinate receptor 1 7 Activities
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Liver microsomes 8692 Activities
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Rattus norvegicus 775804 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: 426.91 | Molecular Weight (Monoisotopic): 426.1247 | AlogP: 6.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.16 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.26 |
References
| 1. Bhuniya D, Umrani D, Dave B, Salunke D, Kukreja G, Gundu J, Naykodi M, Shaikh NS, Shitole P, Kurhade S, De S, Majumdar S, Reddy SB, Tambe S, Shejul Y, Chugh A, Palle VP, Mookhtiar KA, Cully D, Vacca J, Chakravarty PK, Nargund RP, Wright SD, Graziano MP, Singh SB, Roy S, Cai TQ.. (2011) Discovery of a potent and selective small molecule hGPR91 antagonist., 21 (12): [PMID:21571530] [10.1016/j.bmcl.2011.04.091] |
Source
Source(1):