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ID: ALA3262593
Max Phase: Preclinical
Molecular Formula: C19H19FN6O
Molecular Weight: 366.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)CN4CCCC4)c3)nc12
Standard InChI: InChI=1S/C19H19FN6O/c20-13-7-12(15-3-4-16-18(25-15)19(21)23-11-22-16)8-14(9-13)24-17(27)10-26-5-1-2-6-26/h3-4,7-9,11H,1-2,5-6,10H2,(H,24,27)(H2,21,22,23)
Standard InChI Key: VHDOJOVCAVZTRK-UHFFFAOYSA-N
Associated Targets(Human)
Misshapen-like kinase 1 2339 Activities
Liver microsome 8277 Activities
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Associated Targets(non-human)
Liver 8163 Activities
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Mus musculus 284745 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: 366.40 | Molecular Weight (Monoisotopic): 366.1604 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 7.33 | CX LogP: 2.07 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -2.07 |
References
| 1. Crawford TD, Ndubaku CO, Chen H, Boggs JW, Bravo BJ, Delatorre K, Giannetti AM, Gould SE, Harris SF, Magnuson SR, McNamara E, Murray LJ, Nonomiya J, Sambrone A, Schmidt S, Smyczek T, Stanley M, Vitorino P, Wang L, West K, Wu P, Ye W.. (2014) Discovery of selective 4-Amino-pyridopyrimidine inhibitors of MAP4K4 using fragment-based lead identification and optimization., 57 (8): [PMID:24673130] [10.1021/jm500155b] |
Source
Source(1):