| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196982
Max Phase: Preclinical
Molecular Formula: C29H41N3O3
Molecular Weight: 479.67
Associated Items:
Representations
Canonical SMILES: Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CCO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
Standard InChI: InChI=1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/t22-,24-,27-/m0/s1
Standard InChI Key: XACOFZQZNDCQBY-DPPGTGKWSA-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: 479.67 | Molecular Weight (Monoisotopic): 479.3148 | AlogP: 3.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.04 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.35 | CX LogP: 3.99 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -0.82 |
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):