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ID: ALA1477127
Max Phase: Preclinical
Molecular Formula: C20H22N6OS
Molecular Weight: 394.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C20H22N6OS/c27-19(25-13-11-24(12-14-25)18-9-5-2-6-10-18)16-28-20-21-22-23-26(20)15-17-7-3-1-4-8-17/h1-10H,11-16H2
Standard InChI Key: FJNWPGOCCNOSDO-UHFFFAOYSA-N
Associated Targets(Human)
RGS12 Tbio Regulator of G-protein signaling 12 (93 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 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
| 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: 394.50 | Molecular Weight (Monoisotopic): 394.1576 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -2.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):