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ID: ALA1405952
Max Phase: Preclinical
Molecular Formula: C16H20N4OS
Molecular Weight: 316.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC1=NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
Standard InChI: InChI=1S/C16H20N4OS/c1-4-17-16-19-18-15(10-22-16)14-8-11(2)20(12(14)3)9-13-6-5-7-21-13/h5-8H,4,9-10H2,1-3H3,(H,17,19)
Standard InChI Key: DDNQJKAWFFVVKF-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 316.43 | Molecular Weight (Monoisotopic): 316.1358 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.54 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):