| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643091
Max Phase: Preclinical
Molecular Formula: C27H29ClN4S
Molecular Weight: 477.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(CNC(=S)Nc3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C27H29ClN4S/c1-2-27-13-5-14-31-15-12-22-21-6-3-4-7-23(21)32(24(22)25(27)31)20(16-27)17-29-26(33)30-19-10-8-18(28)9-11-19/h3-4,6-11,16,25H,2,5,12-15,17H2,1H3,(H2,29,30,33)/t25-,27+/m1/s1
Standard InChI Key: ZUBAGCFQKUERTB-VPUSJEBWSA-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: 477.08 | Molecular Weight (Monoisotopic): 476.1801 | AlogP: 6.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 7.17 | CX LogP: 5.97 | CX LogD: 5.77 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.28 |
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):