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GW861893X
ID: ALA519881
Max Phase: Preclinical
Molecular Formula: C27H25N5O4
Molecular Weight: 483.53
Molecule Type: Small molecule
Associated Items:
ID: ALA519881
Max Phase: Preclinical
Molecular Formula: C27H25N5O4
Molecular Weight: 483.53
Molecule Type: Small molecule
Associated Items:
Synonyms (1): GW861893X
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(Nc2ncc3c(C)nc(-c4cccc(Oc5ccccc5)c4)n3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C27H25N5O4/c1-17-22-16-28-27(30-19-14-23(33-2)25(35-4)24(15-19)34-3)31-32(22)26(29-17)18-9-8-12-21(13-18)36-20-10-6-5-7-11-20/h5-16H,1-4H3,(H,30,31)
Standard InChI Key: UYDANWBUSABCEA-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: 483.53 | Molecular Weight (Monoisotopic): 483.1907 | AlogP: 5.66 | #Rotatable Bonds: 8 |
Polar Surface Area: 92.03 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 12.07 | CX Basic pKa: 3.06 | CX LogP: 4.90 | CX LogD: 4.90 |
Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.90 |
1. Cheung M, Kuntz KW, Pobanz M, Salovich JM, Wilson BJ, Andrews CW, Shewchuk LM, Epperly AH, Hassler DF, Leesnitzer MA, Smith JL, Smith GK, Lansing TJ, Mook RA.. (2008) Imidazo[5,1-f][1,2,4]triazin-2-amines as novel inhibitors of polo-like kinase 1., 18 (23): [PMID:18929484] [10.1016/j.bmcl.2008.09.100] |
2. PubChem BioAssay data set, |
3. Compounds: GSK PKIS; Assays: Nanosyn kinase panel, [10.6019/CHEMBL1961873] |
4. Compounds: GSK PKIS; Assays: UNC Frye lab, [10.6019/CHEMBL2007661] |
5. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, |
6. 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):