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ID: ALA1801358
Max Phase: Preclinical
Molecular Formula: C23H23ClN2O2
Molecular Weight: 394.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(CC1CCOCC1)(c1ccc(Cl)cc1)n1ccnc1-2
Standard InChI: InChI=1S/C23H23ClN2O2/c1-27-19-6-7-20-21(14-19)23(26-11-10-25-22(20)26,15-16-8-12-28-13-9-16)17-2-4-18(24)5-3-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3
Standard InChI Key: XRZGTQYRLUSRHL-UHFFFAOYSA-N
Associated Targets(Human)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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Associated Targets(non-human)
Plasma (10718 Activities)
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Abcb1 Multidrug resistance protein 1 (79 Activities)
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Rattus norvegicus (775804 Activities)
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Cerebrospinal fluid (288 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: 394.90 | Molecular Weight (Monoisotopic): 394.1448 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 4.66 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.28 |
References
| 1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT.. (2010) Tricyclic imidazole antagonists of the Neuropeptide S Receptor., 20 (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016] |
Source
Source(1):