| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641656
Max Phase: Preclinical
Molecular Formula: C27H27F2N3OS
Molecular Weight: 479.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)Nc3ccc(F)cc3F)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C27H27F2N3OS/c1-2-27-11-5-12-31-13-10-20-19-6-3-4-7-23(19)32(24(20)25(27)31)18(15-27)16-33-26(34)30-22-9-8-17(28)14-21(22)29/h3-4,6-9,14-15,25H,2,5,10-13,16H2,1H3,(H,30,34)/t25-,27+/m1/s1
Standard InChI Key: PRNISMHDFBXXFI-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: 479.60 | Molecular Weight (Monoisotopic): 479.1843 | AlogP: 6.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.34 | CX Basic pKa: 7.17 | CX LogP: 5.47 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.17 |
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):