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ID: ALA2437431
Max Phase: Preclinical
Molecular Formula: C29H32FN7O2
Molecular Weight: 529.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccccn5)c5cc(F)ccc54)CC3)CC2)ccn1
Standard InChI: InChI=1S/C29H32FN7O2/c30-22-4-5-24-25(18-22)37(27-3-1-2-11-33-27)29(39)36(24)23-9-15-35(16-10-23)28(38)21-7-13-34(14-8-21)19-20-6-12-32-26(31)17-20/h1-6,11-12,17-18,21,23H,7-10,13-16,19H2,(H2,31,32)
Standard InChI Key: ILGIWHFMFHNSOO-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2D6 33882 Activities
Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Plasma 10718 Activities
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Rattus norvegicus 775804 Activities
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Histamine H3 receptor 1015 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: 529.62 | Molecular Weight (Monoisotopic): 529.2602 | AlogP: 3.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 2.43 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.43 | Np Likeness Score: -1.38 |
References
| 1. Zeng Q, Rosenblum SB, Yang Z, Jiang Y, McCormick KD, Aslanian RG, Duguma L, Kozlowski JA, Shih NY, Hey JA, West RE, Korfmacher WA, Berlin M, Boyce CW.. (2013) Synthesis and SAR studies of benzimidazolone derivatives as histamine H3-receptor antagonists., 23 (21): [PMID:24050887] [10.1016/j.bmcl.2013.08.012] |
Source
Source(1):