| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3527046
Max Phase: Preclinical
Molecular Formula: C16H19FN4O
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@](C(=O)N1CCCC1)(c1ccc(F)cc1)n1cnc(N)c1
Standard InChI: InChI=1S/C16H19FN4O/c1-16(21-10-14(18)19-11-21,12-4-6-13(17)7-5-12)15(22)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,18H2,1H3/t16-/m1/s1
Standard InChI Key: HAMLHDLTXOXVBD-MRXNPFEDSA-N
Associated Targets(non-human)
Plasma 810 Activities
Plasma 10718 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: 302.35 | Molecular Weight (Monoisotopic): 302.1543 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.64 | CX LogP: 1.88 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.92 |
References
| 1. Borel AG, Jones TM, Barbuch RJ, Jackson DA, Kulanthaivel P, Mattiuz E, Klimkowski VJ, Wheeler WJ, Rener GA.. (2011) Metabolism of LY654322, a growth hormone secretagogue, to an unusual diimidazopyridine metabolite., 39 (5): [PMID:21346003] [10.1124/dmd.110.037598] |
Source
Source(1):