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ID: ALA1421794
Max Phase: Preclinical
Molecular Formula: C15H13N5O2S3
Molecular Weight: 391.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCN2N=C(SCC(=O)Nc3nc4ccccc4s3)SC2=N1
Standard InChI: InChI=1S/C15H13N5O2S3/c21-11-6-3-7-20-14(18-11)25-15(19-20)23-8-12(22)17-13-16-9-4-1-2-5-10(9)24-13/h1-2,4-5H,3,6-8H2,(H,16,17,22)
Standard InChI Key: RAENIUUXGUSKDC-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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: 391.50 | Molecular Weight (Monoisotopic): 391.0231 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):