ID: ALA5084771
Chembl Id: CHEMBL5084771
PubChem CID: 139365300
Max Phase: Preclinical
Molecular Formula: C16H10FN3
Molecular Weight: 263.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Fc1cc(-c2ccc3c(c2)[nH]c2ccncc23)ccn1
Standard InChI: InChI=1S/C16H10FN3/c17-16-8-11(3-6-19-16)10-1-2-12-13-9-18-5-4-14(13)20-15(12)7-10/h1-9,20H
Standard InChI Key: BPSQAPCJHLZFPT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 263.27 | Molecular Weight (Monoisotopic): 263.0859 | AlogP: 3.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 8.13 | CX LogP: 2.84 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.57 |
| 1. Kroth H, Oden F, Serra AM, Molette J, Mueller A, Berndt M, Capotosti F, Gabellieri E, Schmitt-Willich H, Hickman D, Pfeifer A, Dinkelborg L, Stephens A.. (2021) Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core., 52 [PMID:34839158] [10.1016/j.bmc.2021.116528] |
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