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ID: ALA3586443
Max Phase: Preclinical
Molecular Formula: C13H12N6O
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cccc3c(N)c(C(N)=O)nnc23)cn1
Standard InChI: InChI=1S/C13H12N6O/c1-19-6-7(5-16-19)8-3-2-4-9-10(14)12(13(15)20)18-17-11(8)9/h2-6H,1H3,(H2,14,17)(H2,15,20)
Standard InChI Key: HSXDRRLHDNVHTI-UHFFFAOYSA-N
Associated Targets(Human)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Liver microsome (8277 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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NEK10 Tchem Serine/threonine-protein kinase Nek10 (176 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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MAP3K19 Tchem SPS1/STE20-related protein kinase YSK4 (285 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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LLC-PK1 (2135 Activities)
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Liver microsome (4459 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 268.28 | Molecular Weight (Monoisotopic): 268.1073 | AlogP: 0.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 3.80 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.59 |
References
| 1. Smith CR, Dougan DR, Komandla M, Kanouni T, Knight B, Lawson JD, Sabat M, Taylor ER, Vu P, Wyrick C.. (2015) Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase., 58 (14): [PMID:26087137] [10.1021/acs.jmedchem.5b00734] |
| 2. 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
Source(1):