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ID: ALA1733829
Max Phase: Preclinical
Molecular Formula: C18H23N3O2S
Molecular Weight: 345.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
Standard InChI: InChI=1S/C18H23N3O2S/c1-16-2-4-18(5-3-16)24(22,23)21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17/h2-7,9-10H,8,11-15H2,1H3
Standard InChI Key: KCXAYBYBIILEQJ-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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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
CCT2 T-complex protein 1 subunit beta (5007 Activities)
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vpr Aberrant vpr protein (14595 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
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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: 345.47 | Molecular Weight (Monoisotopic): 345.1511 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.26 | CX LogP: 2.18 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):