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ID: ALA1966068
Max Phase: Preclinical
Molecular Formula: C17H10BrNO4
Molecular Weight: 372.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1ON=C(c2ccc(Br)cc2)C1=Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C17H10BrNO4/c18-12-4-2-11(3-5-12)16-13(17(20)23-19-16)7-10-1-6-14-15(8-10)22-9-21-14/h1-8H,9H2
Standard InChI Key: JEBVEWIZLLHQIY-UHFFFAOYSA-N
Associated Targets(Human)
BR serine/threonine-protein kinase 1 2120 Activities
Casein kinase II alpha 3512 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Molecule Features
| Natural Product: Yes | 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
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Mechanisms of Action
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Properties
| Molecular Weight: 372.17 | Molecular Weight (Monoisotopic): 370.9793 | AlogP: 3.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):