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ID: ALA491137
Max Phase: Preclinical
Molecular Formula: C25H23FN4O
Molecular Weight: 414.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
Standard InChI: InChI=1S/C25H23FN4O/c1-29-12-14-30(15-13-29)25(31)19-4-7-21-22(16-19)28-24(18-2-5-20(26)6-3-18)23(21)17-8-10-27-11-9-17/h2-11,16,28H,12-15H2,1H3
Standard InChI Key: KXLRVOCBJCYVDU-UHFFFAOYSA-N
Associated Targets(non-human)
cGMP-dependent protein kinase 275 Activities
Eimeria tenella 990 Activities
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Eimeria acervulina 464 Activities
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Eimeria mitis 216 Activities
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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 |
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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: 414.48 | Molecular Weight (Monoisotopic): 414.1856 | AlogP: 4.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 6.85 | CX LogP: 3.36 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.09 |
References
| 1. Scribner A, Moore JA, Ouvry G, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T.. (2009) Synthesis and biological activity of anticoccidial agents: 2,3-diarylindoles., 19 (5): [PMID:19195883] [10.1016/j.bmcl.2009.01.001] |
Source
Source(1):