ID: ALA491143
Chembl Id: CHEMBL491143
PubChem CID: 44565061
Max Phase: Preclinical
Molecular Formula: C31H38ClN3O
Molecular Weight: 467.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1N1CCN(C(=O)CCN(C)CCC2c3ccccc3-c3ccccc32)CC1.Cl
Standard InChI: InChI=1S/C31H37N3O.ClH/c1-23-9-8-10-24(2)31(23)34-21-19-33(20-22-34)30(35)16-18-32(3)17-15-29-27-13-6-4-11-25(27)26-12-5-7-14-28(26)29;/h4-14,29H,15-22H2,1-3H3;1H
Standard InChI Key: HPERWXIBXUSBPL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 467.66 | Molecular Weight (Monoisotopic): 467.2937 | AlogP: 5.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.54 | CX LogP: 5.86 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.88 |
| 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] |
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