| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642588
Max Phase: Preclinical
Molecular Formula: C20H25N3
Molecular Weight: 307.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(CN)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C20H25N3/c1-2-20-9-5-10-22-11-8-16-15-6-3-4-7-17(15)23(14(12-20)13-21)18(16)19(20)22/h3-4,6-7,12,19H,2,5,8-11,13,21H2,1H3/t19-,20+/m1/s1
Standard InChI Key: DKDARGJYBMQJOC-UXHICEINSA-N
Associated Targets(Human)
Phosphodiesterase 1A 251 Activities
Associated Targets(non-human)
INS1(832/13) 136 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 307.44 | Molecular Weight (Monoisotopic): 307.2048 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.19 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 2.75 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: 0.91 |
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] |
| 2. Wang J,Lv X,Xu J,Liu X,Du T,Sun G,Chen J,Shen X,Wang J,Hu L. (2020) Design, synthesis and biological evaluation of vincamine derivatives as potential pancreatic β-cells protective agents for the treatment of type 2 diabetes mellitus., 188 [PMID:31918073] [10.1016/j.ejmech.2019.111976] |
Source
Source(1):