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ID: ALA5188373
Max Phase: Preclinical
Molecular Formula: C32H42BrN6O5P
Molecular Weight: 701.60
Associated Items:
Representations
Canonical SMILES: COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
Standard InChI: InChI=1S/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)
Standard InChI Key: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Ephrin type-A receptor 1 1040 Activities
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Ephrin type-B receptor 2 1899 Activities
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Tyrosine-protein kinase FER 2362 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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MAP kinase p38 alpha 12866 Activities
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CDK6/cyclin D3 897 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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MAP kinase ERK1 4725 Activities
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Polycystin-1 10 Activities
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Stem cell growth factor receptor 10667 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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CDK9/cyclin T1 2643 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Focal adhesion kinase 1 4730 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Rho-associated protein kinase 1 4723 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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PC-9 1037 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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Epidermal growth factor receptor erbB1 106 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 701.60 | Molecular Weight (Monoisotopic): 700.2138 | AlogP: 5.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.31 | Molecular Species: BASE | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 9.07 | CX LogP: 3.66 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.26 | Np Likeness Score: -0.91 |
References
| 1. Guo Y, Gao B, Gao P, Fang L, Gou S.. (2022) Novel anilinopyrimidine derivatives as potential EGFRT790M/C797S Inhibitors: Design, Synthesis, biological activity study., 70 [PMID:35810715] [10.1016/j.bmc.2022.116907] |
Source
Source(1):