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ID: ALA1980844
Max Phase: Preclinical
Molecular Formula: C16H17N5O8S2
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1.O
Standard InChI: InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9+;/t10-,14-;/m1./s1
Standard InChI Key: HPRLWADTNARROR-AAUIGXPGSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PSMD14 Tchem 26S proteasome non-ATPase regulatory subunit 14 (475 Activities)
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MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 Activities)
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ORF 73 (309 Activities)
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F2 Thrombin (1630 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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nadD Probable nicotinate-nucleotide adenylyltransferase (504 Activities)
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PGKC Phosphoglycerate kinase (480 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: 453.46 | Molecular Weight (Monoisotopic): 453.0413 | AlogP: -0.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 184.51 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.62 | CX Basic pKa: 3.95 | CX LogP: -1.28 | CX LogD: -7.13 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -0.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):