| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800461
Max Phase: Preclinical
Molecular Formula: C28H21NO6
Molecular Weight: 467.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
Standard InChI: InChI=1S/C28H21NO6/c1-15-7-9-16(10-8-15)23-21-22(27(33)29(26(21)32)17-11-13-18(34-2)14-12-17)28(35-23)24(30)19-5-3-4-6-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22-,23-/m1/s1
Standard InChI Key: WCCKDZFDMXUZSR-DNVJHFABSA-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: 467.48 | Molecular Weight (Monoisotopic): 467.1369 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.24 |
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):