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ID: ALA240429
Max Phase: Preclinical
Molecular Formula: C24H22N2O2
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2oc3nccc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C24H22N2O2/c1-3-8-17(9-4-1)21-22-20(26-16-19-12-7-15-27-19)13-14-25-24(22)28-23(21)18-10-5-2-6-11-18/h1-6,8-11,13-14,19H,7,12,15-16H2,(H,25,26)/t19-/m0/s1
Standard InChI Key: BDRDZIHCMNAENW-IBGZPJMESA-N
Associated Targets(Human)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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Associated Targets(non-human)
Tnk2 Activated CDC42 kinase 1 (49 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: 370.45 | Molecular Weight (Monoisotopic): 370.1681 | AlogP: 5.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.36 |
References
| 1. Martin MW, Newcomb J, Nunes JJ, Bemis JE, McGowan DC, White RD, Buchanan JL, DiMauro EF, Boucher C, Faust T, Hsieh F, Huang X, Lee JH, Schneider S, Turci SM, Zhu X.. (2007) Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: synthesis, SAR, and pharmacokinetic properties., 17 (8): [PMID:17276681] [10.1016/j.bmcl.2007.01.048] |
| 2. Jiao X, Kopecky DJ, Liu J, Liu J, Jaen JC, Cardozo MG, Sharma R, Walker N, Wesche H, Li S, Farrelly E, Xiao SH, Wang Z, Kayser F.. (2012) Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors., 22 (19): [PMID:22929232] [10.1016/j.bmcl.2012.08.020] |
Source
Source(1):