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ID: ALA1567773
Max Phase: Preclinical
Molecular Formula: C13H15N3O2S
Molecular Weight: 277.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
Standard InChI: InChI=1S/C13H15N3O2S/c1-8(2)12-15-16-13(19-12)14-11(17)9-5-4-6-10(7-9)18-3/h4-8H,1-3H3,(H,14,16,17)
Standard InChI Key: UCTWNTJVBMCDCG-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Plasmodium falciparum (966862 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
| 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: 277.35 | Molecular Weight (Monoisotopic): 277.0885 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):