ID: ALA491497
Chembl Id: CHEMBL491497
PubChem CID: 44565113
Max Phase: Preclinical
Molecular Formula: C29H33ClN6O
Molecular Weight: 480.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCC(=O)N1CCN(c2ccc3nccn3n2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
Standard InChI: InChI=1S/C29H32N6O.ClH/c1-32(15-12-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26)16-13-29(36)34-20-18-33(19-21-34)28-11-10-27-30-14-17-35(27)31-28;/h2-11,14,17,26H,12-13,15-16,18-21H2,1H3;1H
Standard InChI Key: SILBVVDUPIGITP-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: 480.62 | Molecular Weight (Monoisotopic): 480.2638 | AlogP: 3.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.98 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.54 | CX LogP: 4.11 | CX LogD: 1.98 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.53 |
| 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(1):
