| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866089
Max Phase: Preclinical
Molecular Formula: C21H18F2N6O3S
Molecular Weight: 472.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S1(=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
Standard InChI: InChI=1S/C21H18F2N6O3S/c22-15-4-2-1-3-14(15)13-29-19(17-5-8-32-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-6-9-33(30,31)10-7-28/h1-5,8,11-12H,6-7,9-10,13H2
Standard InChI Key: BNKCFSQOTBKGJD-UHFFFAOYSA-N
Associated Targets(Human)
Soluble guanylate cyclase 679 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: 472.48 | Molecular Weight (Monoisotopic): 472.1129 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.02 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.99 |
References
| 1. Rennie GR, Barden TC, Bernier SG, Carvalho A, Deming R, Germano P, Hudson C, Im GJ, Iyengar RR, Jia L, Jung J, Kim E, Lee TW, Mermerian A, Moore J, Nakai T, Perl NR, Tobin J, Zimmer DP, Renhowe PA.. (2021) Discovery of CYR715: A novel carboxylic acid-containing soluble guanylate cyclase stimulator., 40 [PMID:33662540] [10.1016/j.bmcl.2021.127886] |
Source
Source(1):