| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573919
Max Phase: Preclinical
Molecular Formula: C20H21FN8O2S
Molecular Weight: 456.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
Standard InChI: InChI=1S/C20H21FN8O2S/c1-10(2)31-20(30)28(3)15-16(22)25-18(26-17(15)23)14-11-5-4-7-24-19(11)29(27-14)9-13-12(21)6-8-32-13/h4-8,10H,9H2,1-3H3,(H4,22,23,25,26)
Standard InChI Key: IPWVXXOPIVBGGL-UHFFFAOYSA-N
Associated Targets(non-human)
Heart 1007 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: 456.51 | Molecular Weight (Monoisotopic): 456.1492 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 138.07 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.50 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.55 |
References
| 1. Li L, Zhang W, Lin F, Lu X, Chen W, Li X, Zhou X, Su R, Wang L, Zheng Z, Li S.. (2019) Synthesis and biological evaluation of pyrazolo[3,4-b]pyridine-3-yl pyrimidine derivatives as sGC stimulators for the treatment of pulmonary hypertension., 173 [PMID:30995566] [10.1016/j.ejmech.2019.04.014] |
Source
Source(1):