| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648949
Max Phase: Preclinical
Molecular Formula: C28H28F3N3OS
Molecular Weight: 511.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)Nc3cccc(C(F)(F)F)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C28H28F3N3OS/c1-2-27-12-6-13-33-14-11-22-21-9-3-4-10-23(21)34(24(22)25(27)33)20(16-27)17-35-26(36)32-19-8-5-7-18(15-19)28(29,30)31/h3-5,7-10,15-16,25H,2,6,11-14,17H2,1H3,(H,32,36)/t25-,27+/m1/s1
Standard InChI Key: WPLCPJRUWZWKHC-VPUSJEBWSA-N
Associated Targets(Human)
Phosphodiesterase 1A 251 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: 511.61 | Molecular Weight (Monoisotopic): 511.1905 | AlogP: 7.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.47 | CX Basic pKa: 7.20 | CX LogP: 6.16 | CX LogD: 6.08 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -0.13 |
References
| 1. Pan BW, Shi Y, Li WC, Wang Q, Pan M, Wu Q, Fu HZ.. (2020) Synthesis and biological evaluation of Vinpocetine derivatives., 30 (2): [PMID:31859156] [10.1016/j.bmcl.2019.05.052] |
Source
Source(1):