| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643200
Max Phase: Preclinical
Molecular Formula: C31H33N3O2S
Molecular Weight: 511.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)N(C(=O)C3CC3)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C31H33N3O2S/c1-2-31-16-8-17-32-18-15-25-24-11-6-7-12-26(24)33(27(25)28(31)32)23(19-31)20-36-30(37)34(29(35)21-13-14-21)22-9-4-3-5-10-22/h3-7,9-12,19,21,28H,2,8,13-18,20H2,1H3/t28-,31+/m1/s1
Standard InChI Key: NRKHVUXQDDELGQ-MVSFAKPFSA-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: 511.69 | Molecular Weight (Monoisotopic): 511.2293 | AlogP: 6.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 6.51 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: 0.19 |
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):