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ID: ALA1605350
Max Phase: Preclinical
Molecular Formula: C24H30N4O2S
Molecular Weight: 438.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1
Standard InChI: InChI=1S/C24H30N4O2S/c1-17-11-12-20(18(2)13-17)25-14-21-26-27-23(30-21)31-16-22(29)28(24(3,4)5)15-19-9-7-6-8-10-19/h6-13,25H,14-16H2,1-5H3
Standard InChI Key: MAJWJZLEYORSBD-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Anthrax lethal factor 7585 Activities
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Beta-lactamase AmpC 62480 Activities
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Inositol monophosphatase 1 16203 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.60 | Molecular Weight (Monoisotopic): 438.2089 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):