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ID: ALA1732210
Max Phase: Preclinical
Molecular Formula: C20H20N6O3S
Molecular Weight: 424.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n[nH]c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n1
Standard InChI: InChI=1S/C20H20N6O3S/c21-19-22-20(24-23-19)30-11-16(27)26-18(15-7-3-9-29-15)14-6-1-4-12(17(14)25-26)10-13-5-2-8-28-13/h2-3,5,7-10,14,18H,1,4,6,11H2,(H3,21,22,23,24)/b12-10-
Standard InChI Key: MVXYVZRYAOLSFW-BENRWUELSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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: 424.49 | Molecular Weight (Monoisotopic): 424.1318 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 1.65 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):