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ID: ALA1431875
Max Phase: Preclinical
Molecular Formula: C16H17BrN8O4S2
Molecular Weight: 529.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Br
Standard InChI: InChI=1S/C16H17BrN8O4S2/c1-7-9(17)3-24(20-7)4-10(26)18-11-13(27)25-12(15(28)29)8(5-30-14(11)25)6-31-16-19-21-22-23(16)2/h3,11,14H,4-6H2,1-2H3,(H,18,26)(H,28,29)
Standard InChI Key: ACNRMUJBGJXYSR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 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: 529.40 | Molecular Weight (Monoisotopic): 527.9998 | AlogP: 0.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.13 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 2.52 | CX LogP: -0.52 | CX LogD: -3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):