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ID: ALA1556650
Max Phase: Preclinical
Molecular Formula: C19H23N3O2S2
Molecular Weight: 389.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sccc1N=C(S)N1CCN(c2cc(C)ccc2C)CC1
Standard InChI: InChI=1S/C19H23N3O2S2/c1-13-4-5-14(2)16(12-13)21-7-9-22(10-8-21)19(25)20-15-6-11-26-17(15)18(23)24-3/h4-6,11-12H,7-10H2,1-3H3,(H,20,25)
Standard InChI Key: BRTJTTYVQVSSDC-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Survival motor neuron protein 34246 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 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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TAR DNA-binding protein 43 40113 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 389.55 | Molecular Weight (Monoisotopic): 389.1232 | AlogP: 3.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.14 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: 11.08 | CX LogP: 6.57 | CX LogD: 6.57 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):