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ID: ALA143307
Max Phase: Preclinical
Molecular Formula: C17H11FN4
Molecular Weight: 290.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2c(-c3ccncc3)[nH]c3nccnc23)cc1
Standard InChI: InChI=1S/C17H11FN4/c18-13-3-1-11(2-4-13)14-15(12-5-7-19-8-6-12)22-17-16(14)20-9-10-21-17/h1-10H,(H,21,22)
Standard InChI Key: LXTFKKVJJMDQNR-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
Associated Targets(non-human)
MAP kinase p38 alpha 69 Activities
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Sensor protein kinase WalK 11 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 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
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Properties
| Molecular Weight: 290.30 | Molecular Weight (Monoisotopic): 290.0968 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 5.09 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.91 |
References
| 1. Trejo A, Arzeno H, Browner M, Chanda S, Cheng S, Comer DD, Dalrymple SA, Dunten P, Lafargue J, Lovejoy B, Freire-Moar J, Lim J, Mcintosh J, Miller J, Papp E, Reuter D, Roberts R, Sanpablo F, Saunders J, Song K, Villasenor A, Warren SD, Welch M, Weller P, Whiteley PE, Zeng L, Goldstein DM.. (2003) Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase., 46 (22): [PMID:14561090] [10.1021/jm0301787] |
| 2. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
Source
Source(1):