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ID: ALA4539521
Max Phase: Preclinical
Molecular Formula: C15H13N5
Molecular Weight: 263.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)n1
Standard InChI: InChI=1S/C15H13N5/c1-15(2,9-16)13-5-3-4-12(19-13)10-6-7-17-14-11(10)8-18-20-14/h3-8H,1-2H3,(H,17,18,20)
Standard InChI Key: IELYDRFCDPGZGF-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase C theta 3319 Activities
Protein kinase C alpha 5923 Activities
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Protein kinase C delta 2953 Activities
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Rho-associated protein kinase 137 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 263.30 | Molecular Weight (Monoisotopic): 263.1171 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.91 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.32 |
References
| 1. Collier PN, Twin HC, Knegtel RMA, Boyall D, Brenchley G, Davis CJ, Keily S, Mak C, Miller A, Pierard F, Settimo L, Bolton CM, Chiu P, Curnock A, Doyle E, Tanner AJ, Jimenez JM.. (2019) Discovery of Selective, Orally Bioavailable Pyrazolopyridine Inhibitors of Protein Kinase Cθ (PKCθ) That Ameliorate Symptoms of Experimental Autoimmune Encephalomyelitis., 10 (8): [PMID:31417666] [10.1021/acsmedchemlett.9b00134] |
Source
Source(1):