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ID: ALA1734818
Max Phase: Preclinical
Molecular Formula: C18H26N4O4S
Molecular Weight: 394.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2
Standard InChI: InChI=1S/C18H26N4O4S/c19-15(23)14-12-4-1-2-5-13(12)27-18(14)21-17(25)16(24)20-6-3-7-22-8-10-26-11-9-22/h1-11H2,(H2,19,23)(H,20,24)(H,21,25)
Standard InChI Key: FWJGZWOIHRHXHQ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Associated Targets(non-human)
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: 394.50 | Molecular Weight (Monoisotopic): 394.1675 | AlogP: 0.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 7.04 | CX LogP: 1.48 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):