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ID: ALA5282390
Max Phase: Preclinical
Molecular Formula: C19H12N4O5
Molecular Weight: 376.33
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
Standard InChI: InChI=1S/C19H12N4O5/c24-19(25)12-7-5-11(6-8-12)13-3-1-2-4-14(13)20-15-9-10-16(23(26)27)18-17(15)21-28-22-18/h1-10,20H,(H,24,25)
Standard InChI Key: XFHDPHXDSBCQGZ-UHFFFAOYSA-N
Associated Targets(Human)
c-Myc/c-Max 51 Activities
HL-60 67320 Activities
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Daudi 625 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 376.33 | Molecular Weight (Monoisotopic): 376.0808 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.39 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.05 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 0.88 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.13 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):