| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196819
Max Phase: Preclinical
Molecular Formula: C28H37N5O2
Molecular Weight: 475.64
Associated Items:
Representations
Canonical SMILES: CC[C@H]1CN(Cc2ccc(N(C)C(=O)[C@H]3CC[C@H](Oc4ccnc(C#N)c4)CC3)cc2C)CCN1
Standard InChI: InChI=1S/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/t21-,23-,26-/m0/s1
Standard InChI Key: HIBINNMRINZALX-KJOQGJGQSA-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: 475.64 | Molecular Weight (Monoisotopic): 475.2947 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.49 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.48 | CX LogP: 4.02 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.65 | Np Likeness Score: -1.05 |
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):