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ID: ALA4779424
Max Phase: Preclinical
Molecular Formula: C11H16N2
Molecular Weight: 176.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CC/C=C/c1cccnc1
Standard InChI: InChI=1S/C11H16N2/c1-13(2)9-4-3-6-11-7-5-8-12-10-11/h3,5-8,10H,4,9H2,1-2H3/b6-3+
Standard InChI Key: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Associated Targets(Human)
HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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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GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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CCKBR Tclin Cholecystokinin B receptor (3550 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 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: 176.26 | Molecular Weight (Monoisotopic): 176.1313 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.76 | CX LogP: 1.60 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: -0.44 |
References
| 1. Lin SX,Curtis MA,Sperry J. (2020) Pyridine alkaloids with activity in the central nervous system., 28 (24): [PMID:33120080] [10.1016/j.bmc.2020.115820] |
Source
Source(1):