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ID: ALA4206284
Max Phase: Preclinical
Molecular Formula: C25H21N7O2
Molecular Weight: 451.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1=C
Standard InChI: InChI=1S/C25H21N7O2/c1-3-19(33)30-17-12-32-22(14(17)2)20(21-23(26)28-13-29-24(21)32)15-7-9-16(10-8-15)25(34)31-18-6-4-5-11-27-18/h3-11,13,17H,1-2,12H2,(H,30,33)(H2,26,28,29)(H,27,31,34)/t17-/m1/s1
Standard InChI Key: XPLNZIOOVCHYCY-QGZVFWFLSA-N
Associated Targets(Human)
TMD8 415 Activities
Ramos 1218 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 451.49 | Molecular Weight (Monoisotopic): 451.1757 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.41 | CX LogP: 2.65 | CX LogD: 2.61 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.55 |
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):