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ID: ALA477954
Max Phase: Preclinical
Molecular Formula: C15H9BrN2O2
Molecular Weight: 329.15
Molecule Type: Small molecule
Associated Items:
ID: ALA477954
Max Phase: Preclinical
Molecular Formula: C15H9BrN2O2
Molecular Weight: 329.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2occ(-c3ccc(Br)cc3)c2n2cccc12
Standard InChI: InChI=1S/C15H9BrN2O2/c16-10-5-3-9(4-6-10)11-8-20-15-13(11)18-7-1-2-12(18)14(19)17-15/h1-8H,(H,17,19)
Standard InChI Key: QSUKTPYZECDOJL-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 329.15 | Molecular Weight (Monoisotopic): 327.9847 | AlogP: 3.80 | #Rotatable Bonds: 1 |
Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.57 |
1. Rochais C, Duc NV, Lescot E, Sopkova-de Oliveira Santos J, Bureau R, Meijer L, Dallemagne P, Rault S.. (2009) Synthesis of new dipyrrolo- and furopyrrolopyrazinones related to tripentones and their biological evaluation as potential kinases (CDKs1-5, GSK-3) inhibitors., 44 (2): [PMID:18586356] [10.1016/j.ejmech.2008.05.011] |
Source(1):