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ID: ALA1491268
Max Phase: Preclinical
Molecular Formula: C14H14N4
Molecular Weight: 238.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1
Standard InChI: InChI=1S/C14H14N4/c1-11-8-12(2)17-14(16-11)18(10-15)9-13-6-4-3-5-7-13/h3-8H,9H2,1-2H3
Standard InChI Key: CUJLMQIXTBVBIN-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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PvdQ 215 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
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Mechanisms of Action
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Properties
| Molecular Weight: 238.29 | Molecular Weight (Monoisotopic): 238.1218 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):