ID: ALA491504
Chembl Id: CHEMBL491504
PubChem CID: 44565094
Max Phase: Preclinical
Molecular Formula: C24H23FN4
Molecular Weight: 386.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
Standard InChI: InChI=1S/C24H23FN4/c1-28-12-14-29(15-13-28)20-6-7-21-22(16-20)27-24(18-2-4-19(25)5-3-18)23(21)17-8-10-26-11-9-17/h2-11,16,27H,12-15H2,1H3
Standard InChI Key: QYZZQMDKKPWUAJ-UHFFFAOYSA-N
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| 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 |
| 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: 386.47 | Molecular Weight (Monoisotopic): 386.1907 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.93 | CX LogP: 4.17 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.98 |
| 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] |
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