| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786826
Max Phase: Preclinical
Molecular Formula: C27H18ClNO5
Molecular Weight: 471.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1[C@H]2[C@@H](Cc3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1Cl
Standard InChI: InChI=1S/C27H18ClNO5/c28-18-12-6-7-13-19(18)29-25(32)21-20(14-15-8-2-1-3-9-15)34-27(22(21)26(29)33)23(30)16-10-4-5-11-17(16)24(27)31/h1-13,20-22H,14H2/t20-,21+,22-/m1/s1
Standard InChI Key: HWTKVCOEDYXWML-BHIFYINESA-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: 471.90 | Molecular Weight (Monoisotopic): 471.0874 | AlogP: 3.91 | #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: 9.42 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.14 |
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):