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ID: ALA4211949
Max Phase: Preclinical
Molecular Formula: C25H21N5O2
Molecular Weight: 423.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
Standard InChI: InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
Standard InChI Key: KJRVCMVPIKELBC-LJQANCHMSA-N
Associated Targets(Human)
Tyrosine-protein kinase BLK 2498 Activities
Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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TMD8 415 Activities
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Ramos 1218 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase TEC 1891 Activities
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Tyrosine-protein kinase TXK 1590 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Ephrin type-A receptor 2 3499 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 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
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Mechanisms of Action
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Properties
| Molecular Weight: 423.48 | Molecular Weight (Monoisotopic): 423.1695 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.41 | CX LogP: 3.68 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.09 |
References
| 1. Xue Y, Song P, Song Z, Wang A, Tong L, Geng M, Ding J, Liu Q, Sun L, Xie H, Zhang A.. (2018) Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors., 61 (10): [PMID:29715023] [10.1021/acs.jmedchem.8b00441] |
Source
Source(1):