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ID: ALA1556779
Max Phase: Preclinical
Molecular Formula: C15H15N3
Molecular Weight: 237.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2c(N)nc3ccccc32)cc1
Standard InChI: InChI=1S/C15H15N3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)
Standard InChI Key: HUXAXCIUQJSPOG-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Botrytis cinerea 4183 Activities
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Agrobacterium sp. 52 Activities
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Pseudomonas viridiflava 56 Activities
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Pseudomonas savastanoi pv. glycinea 52 Activities
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Pseudomonas savastanoi pv. phaseolicola 86 Activities
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Xanthomonas campestris pv. campestris 52 Activities
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Xanthomonas phaseoli pv. phaseoli 52 Activities
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Xanthomonas euvesicatoria 74 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: 237.31 | Molecular Weight (Monoisotopic): 237.1266 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.59 | CX LogP: 3.58 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
| 2. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199] |
Source
Source(2):