| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783349
Max Phase: Preclinical
Molecular Formula: C27H18ClNO5
Molecular Weight: 471.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
Standard InChI: InChI=1S/C27H18ClNO5/c1-14-8-2-3-9-15(14)22-20-21(26(33)29(25(20)32)19-13-7-6-12-18(19)28)27(34-22)23(30)16-10-4-5-11-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
Standard InChI Key: KQTICCANDKGABG-YPAWHYETSA-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: 4.34 | #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: 9.33 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.35 |
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):