| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794886
Max Phase: Preclinical
Molecular Formula: C26H16ClNO5
Molecular Weight: 457.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1[C@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1
Standard InChI: InChI=1S/C26H16ClNO5/c27-15-9-6-10-16(13-15)28-24(31)19-20(25(28)32)26(33-21(19)14-7-2-1-3-8-14)22(29)17-11-4-5-12-18(17)23(26)30/h1-13,19-21H/t19-,20-,21-/m1/s1
Standard InChI Key: DWVIMUKLUCBMSU-NJDAHSKKSA-N
Associated Targets(Human)
Adenylate cyclase type II 148 Activities
Molecule Features
| Natural Product: Yes | 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: 457.87 | Molecular Weight (Monoisotopic): 457.0717 | AlogP: 4.04 | #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: 9.35 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.43 |
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):