ID: ALA4852211
Chembl Id: CHEMBL4852211
PubChem CID: 90445939
Max Phase: Preclinical
Molecular Formula: C23H22F2N6O2
Molecular Weight: 452.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OCC1CCCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
Standard InChI: InChI=1S/C23H22F2N6O2/c24-17-7-2-1-5-15(17)13-31-21(19-8-10-33-29-19)11-20(28-31)22-26-12-18(25)23(27-22)30-9-4-3-6-16(30)14-32/h1-2,5,7-8,10-12,16,32H,3-4,6,9,13-14H2
Standard InChI Key: BKVQAHJOGKEOBG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 452.47 | Molecular Weight (Monoisotopic): 452.1772 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.71 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.48 |
| 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] |
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