| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648572
Max Phase: Preclinical
Molecular Formula: C24H30N4O2S
Molecular Weight: 438.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NC(=S)NCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
Standard InChI: InChI=1S/C24H30N4O2S/c1-3-24-11-7-12-27-13-10-18-17-8-5-6-9-19(17)28(20(18)21(24)27)16(14-24)15-25-22(31)26-23(29)30-4-2/h5-6,8-9,14,21H,3-4,7,10-13,15H2,1-2H3,(H2,25,26,29,31)/t21-,24+/m1/s1
Standard InChI Key: WFENYEJLVHBUFZ-QPPBQGQZSA-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: 438.60 | Molecular Weight (Monoisotopic): 438.2089 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: 7.16 | CX LogP: 3.94 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: 0.07 |
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):