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ID: ALA4789106
Max Phase: Preclinical
Molecular Formula: C17H21Cl2N5S
Molecular Weight: 398.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
Standard InChI: InChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)
Standard InChI Key: HFZSVNQUAOVFHI-UHFFFAOYSA-N
Associated Targets(Human)
KYSE-520 cell line 216 Activities
Protein-tyrosine phosphatase 2C 2297 Activities
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HERG 29587 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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HeLa 62764 Activities
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KYSE-70 cell line 224 Activities
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THP-1 11052 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
| 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: 398.36 | Molecular Weight (Monoisotopic): 397.0895 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.06 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.91 | CX LogP: 4.05 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.07 |
References
| 1. LaMarche MJ,Acker M,Argintaru A,Bauer D,Boisclair J,Chan H,Chen CH,Chen YN,Chen Z,Deng Z,Dore M,Dunstan D,Fan J,Fekkes P,Firestone B,Fodor M,Garcia-Fortanet J,Fortin PD,Fridrich C,Giraldes J,Glick M,Grunenfelder D,Hao HX,Hentemann M,Ho S,Jouk A,Kang ZB,Karki R,Kato M,Keen N,Koenig R,LaBonte LR,Larrow J,Liu G,Liu S,Majumdar D,Mathieu S,Meyer MJ,Mohseni M,Ntaganda R,Palermo M,Perez L,Pu M,Ramsey T,Reilly J,Sarver P,Sellers WR,Sendzik M,Shultz MD,Slisz J,Slocum K,Smith T,Spence S,Stams T,Straub C,Tamez V,Toure BB,Towler C,Wang P,Wang H,Williams SL,Yang F,Yu B,Zhang JH,Zhu S. (2020) Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer., 63 (22): [PMID:32910655] [10.1021/acs.jmedchem.0c01170] |
| 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):