| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077289
Max Phase: Preclinical
Molecular Formula: C22H21FN8O2
Molecular Weight: 448.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OC1CCC1
Standard InChI: InChI=1S/C22H21FN8O2/c23-15-9-2-1-5-12(15)11-31-21-14(8-4-10-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,27,32)(H4,24,25,28,29)
Standard InChI Key: GQXJJVBYCOZSSH-UHFFFAOYSA-N
Associated Targets(non-human)
Gucy1a1 Guanylate cyclase soluble subunit alpha-1 (85 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: 448.46 | Molecular Weight (Monoisotopic): 448.1772 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 146.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 3.54 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.34 |
References
| 1. Follmann M, Ackerstaff J, Redlich G, Wunder F, Lang D, Kern A, Fey P, Griebenow N, Kroh W, Becker-Pelster EM, Kretschmer A, Geiss V, Li V, Straub A, Mittendorf J, Jautelat R, Schirok H, Schlemmer KH, Lustig K, Gerisch M, Knorr A, Tinel H, Mondritzki T, Trübel H, Sandner P, Stasch JP.. (2017) Discovery of the Soluble Guanylate Cyclase Stimulator Vericiguat (BAY 1021189) for the Treatment of Chronic Heart Failure., 60 (12): [PMID:28557445] [10.1021/acs.jmedchem.7b00449] |
Source
Source(1):