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ID: ALA198876
Max Phase: Preclinical
Molecular Formula: C19H19N7O2
Molecular Weight: 377.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC(C)C)c1C#N
Standard InChI: InChI=1S/C19H19N7O2/c1-11(2)23-17-14(9-20)18(22-10-21-17)24-15-8-13(5-4-12(15)3)19(27)25-16-6-7-28-26-16/h4-8,10-11H,1-3H3,(H,25,26,27)(H2,21,22,23,24)
Standard InChI Key: QWHMQQHHLRCLLD-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
PBMC 10003 Activities
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PHA-Ly 22 Activities
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Caco-2 12174 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: 377.41 | Molecular Weight (Monoisotopic): 377.1600 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 3.62 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.96 |
References
| 1. Liu C, Wrobleski ST, Lin J, Ahmed G, Metzger A, Wityak J, Gillooly KM, Shuster DJ, McIntyre KW, Pitt S, Shen DR, Zhang RF, Zhang H, Doweyko AM, Diller D, Henderson I, Barrish JC, Dodd JH, Schieven GL, Leftheris K.. (2005) 5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase., 48 (20): [PMID:16190753] [10.1021/jm0503594] |
Source
Source(1):