| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643016
Max Phase: Preclinical
Molecular Formula: C28H31N3OS
Molecular Weight: 457.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)NCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C28H31N3OS/c1-2-28-14-8-15-30-16-13-23-22-11-6-7-12-24(22)31(25(23)26(28)30)21(17-28)19-32-27(33)29-18-20-9-4-3-5-10-20/h3-7,9-12,17,26H,2,8,13-16,18-19H2,1H3,(H,29,33)/t26-,28+/m1/s1
Standard InChI Key: UOMQRXKNLJCZSQ-IAPPQJPRSA-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: 457.64 | Molecular Weight (Monoisotopic): 457.2188 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 7.06 | CX LogP: 5.67 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: 0.29 |
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):