| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643153
Max Phase: Preclinical
Molecular Formula: C31H31N3OS
Molecular Weight: 493.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)Nc3cccc4ccccc34)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C31H31N3OS/c1-2-31-16-8-17-33-18-15-25-24-12-5-6-14-27(24)34(28(25)29(31)33)22(19-31)20-35-30(36)32-26-13-7-10-21-9-3-4-11-23(21)26/h3-7,9-14,19,29H,2,8,15-18,20H2,1H3,(H,32,36)/t29-,31+/m1/s1
Standard InChI Key: KMXSEKYVDFGBAT-VEEOACQBSA-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: 493.68 | Molecular Weight (Monoisotopic): 493.2188 | AlogP: 7.15 | #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: 6.49 | CX Basic pKa: 7.21 | CX LogP: 6.29 | CX LogD: 6.21 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: 0.18 |
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):