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ID: ALA4864983
Max Phase: Preclinical
Molecular Formula: C25H24F3N7O3
Molecular Weight: 527.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
Standard InChI: InChI=1S/C25H24F3N7O3/c1-2-19(36)34-12-4-3-5-17(34)23-33-20(21(22(29)37)35(23)30)14-6-8-15(9-7-14)24(38)32-18-13-16(10-11-31-18)25(26,27)28/h2,6-11,13,17H,1,3-5,12,30H2,(H2,29,37)(H,31,32,38)/t17-/m0/s1
Standard InChI Key: WIZIQUFUGUEWKY-KRWDZBQOSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Tyrosine-protein kinase TEC 1891 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Ramos 1218 Activities
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MOLM-13 2241 Activities
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TMD8 415 Activities
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Rec1 136 Activities
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Raji 5516 Activities
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NAMALVA 207 Activities
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SU-DHL-2 105 Activities
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Pfeiffer 261 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: 527.51 | Molecular Weight (Monoisotopic): 527.1893 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.16 |
References
| 1. Ma C, Li Q, Zhao M, Fan G, Zhao J, Zhang D, Yang S, Zhang S, Gao D, Mao L, Zhu L, Li W, Xu G, Jiang Y, Ding Q.. (2021) Discovery of 1-Amino-1H-imidazole-5-carboxamide Derivatives as Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitors., 64 (21.0): [PMID:34672559] [10.1021/acs.jmedchem.1c01559] |
Source
Source(1):