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ID: ALA1672352
Max Phase: Preclinical
Molecular Formula: C22H26FN3O
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
Standard InChI: InChI=1S/C22H26FN3O/c1-21(2,3)11-18-14-25-20(26-18)12-22(4,27)16-7-5-15(6-8-16)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26)
Standard InChI Key: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Associated Targets(Human)
BRS3 Tchem Bombesin receptor subtype-3 (700 Activities)
Plasma (7708 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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NMBR Tchem Neuromedin B receptor (236 Activities)
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GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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Associated Targets(non-human)
Liver microsomes (8692 Activities)
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Rattus norvegicus (775804 Activities)
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Plasma (10718 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: 367.47 | Molecular Weight (Monoisotopic): 367.2060 | AlogP: 4.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 6.81 | CX LogP: 4.28 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.91 |
References
| 1. Sebhat IK, Franklin C, Lo MM, Chen D, Jewell JP, Miller R, Pang J, Palyha O, Kan Y, Kelly TM, Guan XM, Marsh DJ, Kosinski JA, Metzger JM, Lyons K, Dragovic J, Guzzo PR, Henderson AJ, Reitman ML, Nargund RP, Wyvratt MJ, Lin LS.. (2011) Discovery of MK-5046, a Potent, Selective Bombesin Receptor Subtype-3 Agonist for the Treatment of Obesity., 2 (1): [PMID:24900253] [10.1021/ml100196d] |
Source
Source(1):