| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644704
Max Phase: Preclinical
Molecular Formula: C29H33N3O3S
Molecular Weight: 503.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=S)Nc3ccc(OC)cc3OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C29H33N3O3S/c1-4-29-13-7-14-31-15-12-22-21-8-5-6-9-24(21)32(26(22)27(29)31)19(17-29)18-35-28(36)30-23-11-10-20(33-2)16-25(23)34-3/h5-6,8-11,16-17,27H,4,7,12-15,18H2,1-3H3,(H,30,36)/t27-,29+/m1/s1
Standard InChI Key: LHIDLRYKUSGCLC-PXJZQJOASA-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: 503.67 | Molecular Weight (Monoisotopic): 503.2243 | AlogP: 6.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.24 | CX Basic pKa: 7.05 | CX LogP: 5.54 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: 0.14 |
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):