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ID: ALA346551
Max Phase: Preclinical
Molecular Formula: C16H12N2O2
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
ID: ALA346551
Max Phase: Preclinical
Molecular Formula: C16H12N2O2
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Synonyms (2): SKF-62604 | SKF-62604
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1
Standard InChI: InChI=1S/C16H12N2O2/c19-15-13(11-7-3-1-4-8-11)14(16(20)18-15)17-12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20)
Standard InChI Key: ACQZMAJVOPRMQJ-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: 264.28 | Molecular Weight (Monoisotopic): 264.0899 | AlogP: 2.17 | #Rotatable Bonds: 3 |
Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.94 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.21 |
1. Smith DG, Buffet M, Fenwick AE, Haigh D, Ife RJ, Saunders M, Slingsby BP, Stacey R, Ward RW.. (2001) 3-Anilino-4-arylmaleimides: potent and selective inhibitors of glycogen synthase kinase-3 (GSK-3)., 11 (5): [PMID:11266159] [10.1016/s0960-894x(00)00721-6] |
2. Kim HJ, Choo H, Cho YS, No KT, Pae AN.. (2008) Novel GSK-3beta inhibitors from sequential virtual screening., 16 (2): [PMID:18006321] [10.1016/j.bmc.2007.10.047] |
3. Taha MO, Bustanji Y, Al-Ghussein MA, Mohammad M, Zalloum H, Al-Masri IM, Atallah N.. (2008) Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3beta inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin., 51 (7): [PMID:18324764] [10.1021/jm7009765] |
4. PubChem BioAssay data set, |
5. Compounds: GSK PKIS; Assays: Nanosyn kinase panel, [10.6019/CHEMBL1961873] |
6. Compounds: GSK PKIS; Assays: UNC Frye lab, [10.6019/CHEMBL2007661] |
7. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, |
8. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source(3):