| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795137
Max Phase: Preclinical
Molecular Formula: C26H23NO5
Molecular Weight: 429.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]23)cc1
Standard InChI: InChI=1S/C26H23NO5/c1-14-10-12-15(13-11-14)21-19-20(25(31)27(24(19)30)16-6-2-3-7-16)26(32-21)22(28)17-8-4-5-9-18(17)23(26)29/h4-5,8-13,16,19-21H,2-3,6-7H2,1H3/t19-,20-,21-/m1/s1
Standard InChI Key: BQFAYGIRZCZVDC-NJDAHSKKSA-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: 429.47 | Molecular Weight (Monoisotopic): 429.1576 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| 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: 11.81 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: 0.09 |
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):