| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179463
Max Phase: Preclinical
Molecular Formula: C26H34FN3O2
Molecular Weight: 439.58
Associated Items:
Representations
Canonical SMILES: Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)ccc1CN1CCNCC1
Standard InChI: InChI=1S/C26H34FN3O2/c1-19-17-23(8-3-21(19)18-30-15-13-28-14-16-30)29(2)26(31)20-4-9-24(10-5-20)32-25-11-6-22(27)7-12-25/h3,6-8,11-12,17,20,24,28H,4-5,9-10,13-16,18H2,1-2H3/t20-,24-
Standard InChI Key: NLZRXOYNBQPXSS-LSNLESRRSA-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 |
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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: 4.14 | #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: 9.24 | CX LogP: 4.20 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
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):