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ID: ALA3586436
Max Phase: Preclinical
Molecular Formula: C21H22FN7O
Molecular Weight: 407.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1
Standard InChI: InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
Standard InChI Key: SQOCEMCKYDVLMM-IYBDPMFKSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
Liver microsome 8277 Activities
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HERG 29587 Activities
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Caco-2 12174 Activities
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Plasma 7708 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Homo sapiens 32628 Activities
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Orexin receptor 2 5902 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
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Orexin receptor 2 79 Activities
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Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Brain 4256 Activities
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Mus musculus 284745 Activities
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Canis familiaris 36305 Activities
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Cynomolgus monkey 4946 Activities
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Liver 8163 Activities
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Liver microsome 341 Activities
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Plasma 6361 Activities
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Plasma 810 Activities
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Plasma 328 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: 407.45 | Molecular Weight (Monoisotopic): 407.1870 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.51 |
References
| 1. Letavic MA, Bonaventure P, Carruthers NI, Dugovic C, Koudriakova T, Lord B, Lovenberg TW, Ly KS, Mani NS, Nepomuceno D, Pippel DJ, Rizzolio M, Shelton JE, Shah CR, Shireman BT, Young LK, Yun S.. (2015) Novel Octahydropyrrolo[3,4-c]pyrroles Are Selective Orexin-2 Antagonists: SAR Leading to a Clinical Candidate., 58 (14): [PMID:26087021] [10.1021/acs.jmedchem.5b00742] |
Source
Source(1):