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ID: ALA4206029
Max Phase: Preclinical
Molecular Formula: C18H17F2N3O2
Molecular Weight: 345.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
Standard InChI: InChI=1S/C18H17F2N3O2/c19-11-1-3-16-14(7-11)15-8-12(20)2-4-17(15)23(16)10-13(24)9-22-6-5-21-18(22)25/h1-4,7-8,13,24H,5-6,9-10H2,(H,21,25)
Standard InChI Key: MUVYYQQLOKRDQS-UHFFFAOYSA-N
Associated Targets(Human)
PER2 Tchem CRY2/PER2 (55 Activities)
KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Salmonella typhimurium (15756 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: 345.35 | Molecular Weight (Monoisotopic): 345.1289 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.03 |
References
| 1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E.. (2018) Carbazole-containing amides and ureas: Discovery of cryptochrome modulators as antihyperglycemic agents., 28 (3): [PMID:29292223] [10.1016/j.bmcl.2017.12.051] |
Source
Source(1):