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ID: ALA221730
Max Phase: Preclinical
Molecular Formula: C27H26ClFN2O3S
Molecular Weight: 513.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O
Standard InChI: InChI=1S/C27H26ClFN2O3S/c1-34-25-6-2-17(12-22(25)27(32)33)14-30-10-8-18(9-11-30)23-16-31(15-20-4-7-26(28)35-20)24-13-19(29)3-5-21(23)24/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,32,33)
Standard InChI Key: KQSXGBBQVLGKRD-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H2 receptor 5428 Activities
Associated Targets(non-human)
Histamine H1 receptor 2054 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Rattus norvegicus 775804 Activities
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Histamine H1 receptor 53 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: 513.03 | Molecular Weight (Monoisotopic): 512.1337 | AlogP: 6.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.70 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 8.76 | CX LogP: 3.83 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.48 |
References
| 1. Fonquerna S, Miralpeix M, Pagès L, Puig C, Cardús A, Antón F, Cárdenas A, Vilella D, Aparici M, Calaf E, Prieto J, Gras J, Huerta JM, Warrellow G, Beleta J, Ryder H.. (2004) Synthesis and structure-activity relationships of novel histamine H1 antagonists: indolylpiperidinyl benzoic acid derivatives., 47 (25): [PMID:15566302] [10.1021/jm0498203] |
Source
Source(1):