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ID: ALA1625467
Max Phase: Preclinical
Molecular Formula: C11H11N5
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(N=Nc2ccccc2)c(N)n1
Standard InChI: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)
Standard InChI Key: QPFYXYFORQJZEC-UHFFFAOYSA-N
Associated Targets(non-human)
General stress protein 25 Activities
Flavodoxin 22 Activities
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Acetyl esterase (Acetylxylosidase) 29 Activities
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Nitroreductase-like protein 28 Activities
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Endoglucanase E (EGE) 23 Activities
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Acylhydrolase 43 Activities
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Nitroreductase 20 Activities
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NADH dehydrogenase/NAD(P)H nitroreductase 28 Activities
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Xylanase 26 Activities
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3-oxo-5-alpha-steroid 4-dehydrogenase 21 Activities
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Regulatory protein 20 Activities
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Acyltransferase 21 Activities
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Lipase 27 Activities
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Lipoprotein 21 Activities
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Sialic acid-specific acetylesterase 26 Activities
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Lipolytic enzyme, G-D-S-L family 21 Activities
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Sialic acid-specific 9-O-acetylesterase 25 Activities
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Lipolytic enzyme, G-D-S-L family 38 Activities
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GDSL-like protein 26 Activities
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GDSL-like protein 33 Activities
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Diguanylate cyclase 30 Activities
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Pyridine nucleotide-disulfide oxidoreductase 20 Activities
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Nitroreductase domain-containing protein 30 Activities
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SGNH hydrolase-type esterase domain-containing protein 31 Activities
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Steroid 5-alpha reductase C-terminal domain-containing protein 27 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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Acyltransferase 3 domain-containing protein 20 Activities
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Esterase 27 Activities
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Nitroreductase domain-containing protein 33 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 213.24 | Molecular Weight (Monoisotopic): 213.1014 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 2.69 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.56 |
References
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 2. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(2):