| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3809412
Max Phase: Preclinical
Molecular Formula: C13H9F4N5O2
Molecular Weight: 343.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc(-c2cc(-c3ccon3)n(CCC(F)(F)F)n2)ncc1F
Standard InChI: InChI=1S/C13H9F4N5O2/c14-7-6-18-11(19-12(7)23)9-5-10(8-1-4-24-21-8)22(20-9)3-2-13(15,16)17/h1,4-6H,2-3H2,(H,18,19,23)
Standard InChI Key: JKONSHFSVAJRQG-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Soluble guanylate cyclase 679 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 343.24 | Molecular Weight (Monoisotopic): 343.0692 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.64 |
References
| 1. Nakai T, Perl NR, Barden TC, Carvalho A, Fretzen A, Germano P, Im GY, Jin H, Kim C, Lee TW, Long K, Moore J, Rohde JM, Sarno R, Segal C, Solberg EO, Tobin J, Zimmer DP, Currie MG.. (2016) Discovery of IWP-051, a Novel Orally Bioavailable sGC Stimulator with Once-Daily Dosing Potential in Humans., 7 (5): [PMID:27190594] [10.1021/acsmedchemlett.5b00479] |
Source
Source(1):