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ID: ALA4095625
Max Phase: Preclinical
Molecular Formula: C15H21BrN6O2S
Molecular Weight: 429.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C1CCN(c2nc(N)n[nH]2)CC1)S(=O)(=O)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C15H21BrN6O2S/c1-21(25(23,24)10-11-2-4-12(16)5-3-11)13-6-8-22(9-7-13)15-18-14(17)19-20-15/h2-5,13H,6-10H2,1H3,(H3,17,18,19,20)
Standard InChI Key: JTYOELANFQSJFI-UHFFFAOYSA-N
Associated Targets(Human)
Acidic mammalian chitinase 191 Activities
Chitinase 1 199 Activities
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Associated Targets(non-human)
Acidic mammalian chitinase 100 Activities
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Chitotriosidase-1 98 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: 429.34 | Molecular Weight (Monoisotopic): 428.0630 | AlogP: 1.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 3.34 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.70 |
References
| 1. Mazur M, Olczak J, Olejniczak S, Koralewski R, Czestkowski W, Jedrzejczak A, Golab J, Dzwonek K, Dymek B, Sklepkiewicz PL, Zagozdzon A, Noonan T, Mahboubi K, Conway B, Sheeler R, Beckett P, Hungerford WM, Podjarny A, Mitschler A, Cousido-Siah A, Fadel F, Golebiowski A.. (2018) Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma., 61 (3): [PMID:29283260] [10.1021/acs.jmedchem.7b01051] |
Source
Source(1):