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ID: ALA1414236
Max Phase: Preclinical
Molecular Formula: C18H16N8Na2O7S3
Molecular Weight: 554.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.[Na+].[Na+]
Standard InChI: InChI=1S/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/q;2*+1/p-2/b24-8-;;/t9-,15?;;/m1../s1
Standard InChI Key: FDRNWTJTHBSPMW-PHCXSBOASA-L
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 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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Associated Targets(non-human)
nfo Endonuclease 4 (425 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 554.59 | Molecular Weight (Monoisotopic): 554.0461 | AlogP: -1.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 215.22 | Molecular Species: ACID | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 3.54 | CX LogP: -1.00 | CX LogD: -5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):