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ID: ALA460542
Max Phase: Preclinical
Molecular Formula: C29H31F2N3O2
Molecular Weight: 491.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C29H31F2N3O2/c1-32(14-12-22-23-6-2-4-8-27(23)36-28-9-5-3-7-24(22)28)15-13-29(35)34-18-16-33(17-19-34)21-10-11-25(30)26(31)20-21/h2-11,20,22H,12-19H2,1H3
Standard InChI Key: FBLFUQVNJABTNK-UHFFFAOYSA-N
Associated Targets(Human)
Somatostatin receptor 1 861 Activities
Dopamine D2 receptor 23596 Activities
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Dopamine D4 receptor 7907 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Somatostatin receptor 2 1526 Activities
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Somatostatin receptor 3 1562 Activities
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Somatostatin receptor 4 1125 Activities
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Somatostatin receptor 5 1477 Activities
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Associated Targets(non-human)
Somatostatin receptor 1 154 Activities
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Somatostatin receptor 2 164 Activities
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Mus musculus 284745 Activities
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V79 1637 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: 491.58 | Molecular Weight (Monoisotopic): 491.2384 | AlogP: 5.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.02 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 4.97 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.18 |
References
| 1. Troxler T, Hurth K, Mattes H, Prashad M, Schoeffter P, Langenegger D, Enz A, Hoyer D.. (2009) Discovery of novel non-peptidic beta-alanine piperazine amide derivatives and their optimization to achiral, easily accessible, potent and selective somatostatin sst1 receptor antagonists., 19 (5): [PMID:19208473] [10.1016/j.bmcl.2009.01.072] |
Source
Source(1):