| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786696
Max Phase: Preclinical
Molecular Formula: C25H23NO5
Molecular Weight: 417.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(CC(C)C)C(=O)[C@@H]23)cc1
Standard InChI: InChI=1S/C25H23NO5/c1-13(2)12-26-23(29)18-19(24(26)30)25(31-20(18)15-10-8-14(3)9-11-15)21(27)16-6-4-5-7-17(16)22(25)28/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20-/m1/s1
Standard InChI Key: FAAFRFJZCFPWJM-VAMGGRTRSA-N
Associated Targets(Human)
Adenylate cyclase type II 148 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 417.46 | Molecular Weight (Monoisotopic): 417.1576 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.08 |
References
| 1. Xu G,Yang Y,Yang Y,Song G,Li S,Zhang J,Yang W,Wang LL,Weng Z,Zuo Z. (2020) The discovery, design and synthesis of potent agonists of adenylyl cyclase type 2 by virtual screening combining biological evaluation., 191 [PMID:32105982] [10.1016/j.ejmech.2020.112115] |
Source
Source(1):