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ID: ALA1524209
Max Phase: Preclinical
Molecular Formula: C17H19N5OS
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1C(=O)CSc1n[nH]c2c3ccccc3nc-2n1
Standard InChI: InChI=1S/C17H19N5OS/c1-11-6-4-5-9-22(11)14(23)10-24-17-19-16-15(20-21-17)12-7-2-3-8-13(12)18-16/h2-3,7-8,11,20H,4-6,9-10H2,1H3
Standard InChI Key: VMAGQKXSUARCMV-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 6.88 | CX LogP: 2.84 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):