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ID: ALA3394201
Max Phase: Preclinical
Molecular Formula: C31H35N5O3
Molecular Weight: 525.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1
Standard InChI: InChI=1S/C31H35N5O3/c1-20-13-27(34-19-33-20)23-4-7-25-21(14-23)5-8-28(25)36-17-31(18-36)9-11-35(12-10-31)29(37)15-22-3-6-24(39-2)16-26(22)30(32)38/h3-4,6-7,13-14,16,19,28H,5,8-12,15,17-18H2,1-2H3,(H2,32,38)/t28-/m1/s1
Standard InChI Key: RRQQEAJYJXDKQC-MUUNZHRXSA-N
Associated Targets(Human)
Ghrelin receptor 6229 Activities
Plasma 7708 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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HERG 29587 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Liver microsome 8277 Activities
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Associated Targets(non-human)
Cynomolgus monkey 4946 Activities
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Canis familiaris 36305 Activities
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Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Salmonella typhimurium 15756 Activities
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Liver microsome 341 Activities
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Liver microsome 4459 Activities
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MDCK 10148 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
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Mechanisms of Action
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Properties
| Molecular Weight: 525.65 | Molecular Weight (Monoisotopic): 525.2740 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.65 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 2.56 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.53 | Np Likeness Score: -0.65 |
References
| 1. Orr ST, Beveridge R, Bhattacharya SK, Cameron KO, Coffey S, Fernando D, Hepworth D, Jackson MV, Khot V, Kosa R, Lapham K, Loria PM, McClure KF, Patel J, Rose C, Saenz J, Stock IA, Storer G, von Volkenburg M, Vrieze D, Wang G, Xiao J, Zhang Y.. (2015) Evaluation and synthesis of polar aryl- and heteroaryl spiroazetidine-piperidine acetamides as ghrelin inverse agonists., 6 (2): [PMID:25699143] [10.1021/ml500414n] |
Source
Source(1):