ID: ALA2030560
Chembl Id: CHEMBL2030560
Cas Number: 52329-60-9
PubChem CID: 40320
Product Number: A134675
Max Phase: Preclinical
Molecular Formula: C14H11N3O
Molecular Weight: 237.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
Standard InChI: InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
Standard InChI Key: GPMHHSJZGVOEFS-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: 237.26 | Molecular Weight (Monoisotopic): 237.0902 | AlogP: 2.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.28 | CX Basic pKa: 7.76 | CX LogP: 2.57 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -0.66 |
| 1. Larson ET, Ojo KK, Murphy RC, Johnson SM, Zhang Z, Kim JE, Leibly DJ, Fox AM, Reid MC, Dale EJ, Perera BG, Kim J, Hewitt SN, Hol WG, Verlinde CL, Fan E, Van Voorhis WC, Maly DJ, Merritt EA.. (2012) Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1., 55 (6): [PMID:22369268] [10.1021/jm201725v] |
| 2. Zhang Z, Ojo KK, Johnson SM, Larson ET, He P, Geiger JA, Castellanos-Gonzalez A, White AC, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E.. (2012) Benzoylbenzimidazole-based selective inhibitors targeting Cryptosporidium parvum and Toxoplasma gondii calcium-dependent protein kinase-1., 22 (16): [PMID:22795629] [10.1016/j.bmcl.2012.06.050] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 4. Nishimuta H, Nakagawa T, Nomura N, Yabuki M.. (2013) Significance of reductive metabolism in human intestine and quantitative prediction of intestinal first-pass metabolism by cytosolic reductive enzymes., 41 (5): [PMID:23444387] [10.1124/dmd.113.051177] |
| 5. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ.. (2016) Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6)., 59 (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869] |
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