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ID: ALA268271
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ncco2)c2ccccc2)[C@H]1O
Standard InChI: InChI=1S/C22H21N3O3/c1-22(2)21(26)20(17-12-15(13-23)8-9-18(17)28-22)25(14-19-24-10-11-27-19)16-6-4-3-5-7-16/h3-12,20-21,26H,14H2,1-2H3/t20-,21+/m0/s1
Standard InChI Key: QTRMROCZZFVHBB-LEWJYISDSA-N
Associated Targets(non-human)
Mitochondrial complex V; ATP synthase 114 Activities
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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 3.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.21 |
References
| 1. Atwal KS, Wang P, Rogers WL, Sleph P, Monshizadegan H, Ferrara FN, Traeger S, Green DW, Grover GJ.. (2004) Small molecule mitochondrial F1F0 ATPase hydrolase inhibitors as cardioprotective agents. Identification of 4-(N-arylimidazole)-substituted benzopyran derivatives as selective hydrolase inhibitors., 47 (5): [PMID:14971888] [10.1021/jm030291x] |
| 2. Rovnyak GC, Ahmed SZ, Ding CZ, Dzwonczyk S, Ferrara FN, Humphreys WG, Grover GJ, Santafianos D, Atwal KS, Baird AJ, McLaughlin LG, Normandin DE, Sleph PG, Traeger SC.. (1997) Cardioselective antiischemic ATP-sensitive potassium channel (KATP) openers. 5. Identification of 4-(N-aryl)-substituted benzopyran derivatives with high selectivity., 40 (1): [PMID:9016325] [10.1021/jm9605905] |
Source
Source(1):