ID: ALA4448645
Chembl Id: CHEMBL4448645
PubChem CID: 155519753
Max Phase: Preclinical
Molecular Formula: C21H30N2O2
Molecular Weight: 342.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
Standard InChI: InChI=1S/C21H30N2O2/c1-20(2,3)13-17-14-22-18(23-17)12-9-15-7-10-16(11-8-15)21(4,5)19(24)25-6/h7-8,10-11,14H,9,12-13H2,1-6H3,(H,22,23)
Standard InChI Key: OHEPOEYICKVGHD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.48 | Molecular Weight (Monoisotopic): 342.2307 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.88 | CX Basic pKa: 7.68 | CX LogP: 4.89 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.54 |
| 1. Kiyotsuka Y, Shimada K, Kobayashi S, Suzuki M, Akiu M, Asano M, Sogawa Y, Hara T, Konishi M, Abe-Ohya R, Izumi M, Nagai Y, Yoshida K, Abe Y, Takamori H, Takahashi H.. (2016) Synthesis and biological evaluation of novel imidazol-1-ylacetic acid derivatives as non-brain penetrant bombesin receptor subtype-3 (BRS-3) agonists., 26 (17): [PMID:27491709] [10.1016/j.bmcl.2016.07.056] |
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