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ID: ALA1484866
Max Phase: Preclinical
Molecular Formula: C15H15N5
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C
Standard InChI: InChI=1S/C15H15N5/c1-11-3-4-13(9-12(11)2)17-14-5-6-15(19-18-14)20-8-7-16-10-20/h3-10H,1-2H3,(H,17,18)
Standard InChI Key: DQBUZQMNIZVMBN-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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HEK293 (82097 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 265.32 | Molecular Weight (Monoisotopic): 265.1327 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.80 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -2.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):