| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197045
Max Phase: Preclinical
Molecular Formula: C26H34FN3O2
Molecular Weight: 439.58
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2)CCN1
Standard InChI: InChI=1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/t19-,21-,24-/m0/s1
Standard InChI Key: XSRJNPUCQNDPRR-PTLVVNQVSA-N
Associated Targets(Human)
Motilin receptor 1724 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 439.58 | Molecular Weight (Monoisotopic): 439.2635 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.33 | CX LogP: 4.10 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
References
| 1. Toda N, Shida T, Takano R, Katagiri T, Hirouchi M, Abe M, Soma K, Nakagami Y, Yamazaki M.. (2022) Discovery of DS-3801b, a non-macrolide GPR38 agonist with N-methylanilide structure., 59 [PMID:35051575] [10.1016/j.bmcl.2022.128554] |
Source
Source(1):