Standard InChI: InChI=1S/C21H22FN7O/c1-13-7-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)18-8-17(22)3-4-19(18)29-23-5-6-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
Standard InChI Key: OANNWSODDZUOAK-IYBDPMFKSA-N
Associated Targets(Human)
Orexin receptor 1 5435 Activities
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Liver microsome 8277 Activities
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HERG 29587 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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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
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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: -1.58
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]
