| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197819
Max Phase: Preclinical
Molecular Formula: C27H27Cl2N3O
Molecular Weight: 480.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(-c4ccccc4[C@H]4CCCCN4)cc32)c1Cl
Standard InChI: InChI=1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/t17-,22-/m1/s1
Standard InChI Key: YFCMSHPEVDOMQA-VGOFRKELSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 480.44 | Molecular Weight (Monoisotopic): 479.1531 | AlogP: 7.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.08 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 6.79 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -0.48 |
References
| 1. Willard FS, Wainscott DB, Showalter AD, Stutsman C, Ma W, Cardona GR, Zink RW, Corkins CM, Chen Q, Yumibe N, Agejas J, Cumming GR, Minguez JM, Jiménez A, Mateo AI, Castaño AM, Briere DA, Sloop KW, Bueno AB.. (2021) Discovery of an Orally Efficacious Positive Allosteric Modulator of the Glucagon-like Peptide-1 Receptor., 64 (6.0): [PMID:33721487] [10.1021/acs.jmedchem.1c00029] |
Source
Source(1):