| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3814434
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCC(c2ccc(NC(=O)Cc3cccnc3)cc2)=NN1
Standard InChI: InChI=1S/C17H16N4O2/c22-16-8-7-15(20-21-16)13-3-5-14(6-4-13)19-17(23)10-12-2-1-9-18-11-12/h1-6,9,11H,7-8,10H2,(H,19,23)(H,21,22)
Standard InChI Key: FUPXLENZPBCJPN-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3B 312 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 308.34 | Molecular Weight (Monoisotopic): 308.1273 | AlogP: 1.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 4.87 | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -1.69 |
References
| 1. Schneider P, Schneider G.. (2016) De Novo Design at the Edge of Chaos., 59 (9): [PMID:26881908] [10.1021/acs.jmedchem.5b01849] |
Source
Source(1):