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ID: ALA1415497
Max Phase: Preclinical
Molecular Formula: C19H21N3O2S
Molecular Weight: 355.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)nc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1
Standard InChI: InChI=1S/C19H21N3O2S/c1-12-9-17(24)21-18(20-12)25-11-13(23)10-16-19(2,3)14-7-5-6-8-15(14)22(16)4/h5-10H,11H2,1-4H3,(H,20,21,24)/b16-10-
Standard InChI Key: ZOOONLBCMHMUGR-YBEGLDIGSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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HEK293 82097 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 355.46 | Molecular Weight (Monoisotopic): 355.1354 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 1.77 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):