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ID: ALA4452569
Max Phase: Preclinical
Molecular Formula: C13H11FIN3
Molecular Weight: 355.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12
Standard InChI: InChI=1S/C13H11FIN3/c1-2-18-7-16-6-11(18)8-5-17-10-4-3-9(15)13(14)12(8)10/h3-7,17H,2H2,1H3
Standard InChI Key: KBQLQDPQEMFGCB-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
HEK293 (82097 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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N1E-115 (121 Activities)
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Molecule Features
| 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 |
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: 355.15 | Molecular Weight (Monoisotopic): 354.9982 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.61 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.96 | CX LogP: 3.17 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -0.95 |
References
| 1. Hogendorf AS, Hogendorf A, Popiołek-Barczyk K, Ciechanowska A, Mika J, Satała G, Walczak M, Latacz G, Handzlik J, Kieć-Kononowicz K, Ponimaskin E, Schade S, Zeug A, Bijata M, Kubicki M, Kurczab R, Lenda T, Staroń J, Bugno R, Duszyńska B, Pilarski B, Bojarski AJ.. (2019) Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HT7 receptor low-basicity agonists, potential neuropathic painkillers., 170 [PMID:30904783] [10.1016/j.ejmech.2019.03.017] |
Source
Source(1):