| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196841
Max Phase: Preclinical
Molecular Formula: C32H43Cl2FN2O2
Molecular Weight: 504.69
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1-c1cc(F)c(O)c(NCC(C)C)c1)CCN(C(C)c1ccc(C(C)C)cc1)[C@@H]2C.Cl.Cl
Standard InChI: InChI=1S/C32H41FN2O2.2ClH/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4;;/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3;2*1H/t21?,22-;;/m1../s1
Standard InChI Key: DYJPKCQEUFZMQC-POQFIVKRSA-N
Associated Targets(Human)
Gastric inhibitory polypeptide receptor 542 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: 504.69 | Molecular Weight (Monoisotopic): 504.3152 | AlogP: 8.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 44.73 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 8.51 | CX LogP: 7.38 | CX LogD: 6.52 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.23 |
References
| 1. Sabnis RW.. (2022) Novel 6-Methoxy-3,4-dihydro-1H-isoquinoline Compounds for Treating Diabetes., 13 (6.0): [PMID:35707151] [10.1021/acsmedchemlett.2c00220] |
Source
Source(1):