ID: ALA2325898
Chembl Id: CHEMBL2325898
PubChem CID: 53386418
Max Phase: Preclinical
Molecular Formula: C20H22N6O2
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
Standard InChI: InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
Standard InChI Key: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 378.44 | Molecular Weight (Monoisotopic): 378.1804 | AlogP: 1.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 0.73 | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -1.10 |
| 1. Soth M, Hermann JC, Yee C, Alam M, Barnett JW, Berry P, Browner MF, Frank K, Frauchiger S, Harris S, He Y, Hekmat-Nejad M, Hendricks T, Henningsen R, Hilgenkamp R, Ho H, Hoffman A, Hsu PY, Hu DQ, Itano A, Jaime-Figueroa S, Jahangir A, Jin S, Kuglstatter A, Kutach AK, Liao C, Lynch S, Menke J, Niu L, Patel V, Railkar A, Roy D, Shao A, Shaw D, Steiner S, Sun Y, Tan SL, Wang S, Vu MD.. (2013) 3-Amido pyrrolopyrazine JAK kinase inhibitors: development of a JAK3 vs JAK1 selective inhibitor and evaluation in cellular and in vivo models., 56 (1): [PMID:23214979] [10.1021/jm301646k] |
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