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ID: ALA1736898
Max Phase: Preclinical
Molecular Formula: C13H10N4O7
Molecular Weight: 334.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1cnc(O)nc1O)Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H10N4O7/c18-10(15-7-2-1-3-8(4-7)17(22)23)6-24-12(20)9-5-14-13(21)16-11(9)19/h1-5H,6H2,(H,15,18)(H2,14,16,19,21)
Standard InChI Key: FTHKCTBVAMXRML-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 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: 334.24 | Molecular Weight (Monoisotopic): 334.0549 | AlogP: 0.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 164.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.82 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):