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ID: ALA1549714
Max Phase: Preclinical
Molecular Formula: C11H10N4S
Molecular Weight: 230.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnc(Cc2c[nH]c3ccccc23)s1
Standard InChI: InChI=1S/C11H10N4S/c12-11-15-14-10(16-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H2,12,15)
Standard InChI Key: SCTCFEMYJYGVJN-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
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STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Staphylococcus aureus (210822 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: 230.30 | Molecular Weight (Monoisotopic): 230.0626 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.01 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
| 2. Qin HL, Liu J, Fang WY, Ravindar L, Rakesh KP.. (2020) Indole-based derivatives as potential antibacterial activity against methicillin-resistance Staphylococcus aureus (MRSA)., 194 [PMID:32220687] [10.1016/j.ejmech.2020.112245] |
Source
Source(2):