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ID: ALA3764088
Max Phase: Preclinical
Molecular Formula: C24H26N4O3
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
Standard InChI: InChI=1S/C24H26N4O3/c29-22(16-28-23(30)7-4-14-25-28)27-19-10-8-17(9-11-19)15-20-12-13-21(26-20)24(31)18-5-2-1-3-6-18/h1-11,14,20-21,24,26,31H,12-13,15-16H2,(H,27,29)/t20-,21+,24+/m0/s1
Standard InChI Key: URLFNGRPGJRFPI-YZUZCNPQSA-N
Associated Targets(Human)
Beta-3 adrenergic receptor 5850 Activities
Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Serotonin transporter 12625 Activities
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HepG2 196354 Activities
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Liver microsome 8277 Activities
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Plasma 7708 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Canis familiaris 36305 Activities
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Rhesus monkey 3147 Activities
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Liver microsome 4459 Activities
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Liver microsome 341 Activities
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Plasma 10718 Activities
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Plasma 810 Activities
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Plasma 280 Activities
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Beta-3 adrenergic receptor 328 Activities
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Beta-3 adrenergic receptor 22 Activities
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Beta-3 adrenergic receptor 63 Activities
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UDP-glucuronosyltransferase 2B9 4 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: 418.50 | Molecular Weight (Monoisotopic): 418.2005 | AlogP: 2.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.25 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 10.58 | CX LogP: 1.82 | CX LogD: -0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.81 |
References
| 1. Edmondson SD, Zhu C, Kar NF, Di Salvo J, Nagabukuro H, Sacre-Salem B, Dingley K, Berger R, Goble SD, Morriello G, Harper B, Moyes CR, Shen DM, Wang L, Ball R, Fitzmaurice A, Frenkl T, Gichuru LN, Ha S, Hurley AL, Jochnowitz N, Levorse D, Mistry S, Miller RR, Ormes J, Salituro GM, Sanfiz A, Stevenson AS, Villa K, Zamlynny B, Green S, Struthers M, Weber AE.. (2016) Discovery of Vibegron: A Potent and Selective β3 Adrenergic Receptor Agonist for the Treatment of Overactive Bladder., 59 (2): [PMID:26709102] [10.1021/acs.jmedchem.5b01372] |
Source
Source(1):