| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435675
Max Phase: Preclinical
Molecular Formula: C18H17FN8O2S
Molecular Weight: 428.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
Standard InChI: InChI=1S/C18H17FN8O2S/c1-26(18(28)29-2)13-14(20)23-16(24-15(13)21)12-9-4-3-6-22-17(9)27(25-12)8-11-10(19)5-7-30-11/h3-7H,8H2,1-2H3,(H4,20,21,23,24)
Standard InChI Key: NKOFXISFDDNOMA-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: 428.45 | Molecular Weight (Monoisotopic): 428.1179 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| 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: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.65 |
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):