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ID: ALA4286526
Max Phase: Preclinical
Molecular Formula: C5H5N5O
Molecular Weight: 151.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ncnc2c(=O)[nH]nc1-2
Standard InChI: InChI=1S/C5H5N5O/c1-10-4-3(6-2-7-10)5(11)9-8-4/h2H,1H3,(H,9,11)
Standard InChI Key: VRDQYUNDHHXYJA-UHFFFAOYSA-N
Associated Targets(non-human)
Nostoc commune 1 Activities
Trichormus variabilis 1 Activities
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Anabaena cylindrica 1 Activities
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Chlamydomonas reinhardtii 1 Activities
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Auxenochlorella pyrenoidosa 3 Activities
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[Chlorella] fusca 158 Activities
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Dunaliella tertiolecta 1 Activities
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Dunaliella salina 1 Activities
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Catharanthus roseus 29 Activities
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Daucus carota 50 Activities
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Armoracia rusticana 1 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Proteus vulgaris 5823 Activities
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Serratia marcescens 3237 Activities
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Molecule Features
| Natural Product: Yes | 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: 151.13 | Molecular Weight (Monoisotopic): 151.0494 | AlogP: -1.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: | CX LogP: -1.12 | CX LogD: -1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.52 | Np Likeness Score: -1.93 |
References
| 1. Davison EK, Sperry J.. (2017) Natural Products with Heteroatom-Rich Ring Systems., 80 (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575] |
Source
Source(1):