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ID: ALA4091173
Max Phase: Preclinical
Molecular Formula: C19H20BrN3S
Molecular Weight: 402.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
Standard InChI: InChI=1S/C19H20BrN3S/c1-19(21)6-8-23(9-7-19)18-22-17(12-24-18)15-3-2-14-11-16(20)5-4-13(14)10-15/h2-5,10-12H,6-9,21H2,1H3
Standard InChI Key: IJQCDAAODIMGGK-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 Activities
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Dual specificity protein phosphatase 6 80 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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Dual specificity phosphatase Cdc25A 619 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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SF-268 49410 Activities
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K562 73714 Activities
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NCI-H1838 143 Activities
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MDA-MB-468 9477 Activities
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KG-1a 249 Activities
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KYSE-520 cell line 216 Activities
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NCI-H661 425 Activities
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KMS-11 183 Activities
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NCI-H1975 4994 Activities
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BT-474 2113 Activities
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THP-1 11052 Activities
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KOPN-8 317 Activities
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Ramos 1218 Activities
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MOLT-4 49676 Activities
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MOLM-13 2241 Activities
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MV4-11 7307 Activities
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Associated Targets(non-human)
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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 402.36 | Molecular Weight (Monoisotopic): 401.0561 | AlogP: 5.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.15 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 4.71 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.15 |
References
| 1. Xie J, Si X, Gu S, Wang M, Shen J, Li H, Shen J, Li D, Fang Y, Liu C, Zhu J.. (2017) Allosteric Inhibitors of SHP2 with Therapeutic Potential for Cancer Treatment., 60 (24): [PMID:29155585] [10.1021/acs.jmedchem.7b01520] |
| 2. Tang K, Zhao M, Wu YH, Wu Q, Wang S, Dong Y, Yu B, Song Y, Liu HM.. (2022) Structure-based design, synthesis and biological evaluation of aminopyrazines as highly potent, selective, and cellularly active allosteric SHP2 inhibitors., 230 [PMID:35063735] [10.1016/j.ejmech.2022.114106] |
Source
Source(1):