ID: ALA522135
Chembl Id: CHEMBL522135
PubChem CID: 44565067
Max Phase: Preclinical
Molecular Formula: C28H33ClN4O
Molecular Weight: 440.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCC(=O)N1CCN(c2ccncc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
Standard InChI: InChI=1S/C28H32N4O.ClH/c1-30(16-12-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27)17-13-28(33)32-20-18-31(19-21-32)22-10-14-29-15-11-22;/h2-11,14-15,27H,12-13,16-21H2,1H3;1H
Standard InChI Key: ZSLJRPQNHFQDIQ-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: 440.59 | Molecular Weight (Monoisotopic): 440.2576 | AlogP: 4.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.68 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.60 | CX LogP: 3.62 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.08 |
| 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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