| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217002
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc2c(c1)sc1nc(O)c(Cc3ccccc3)c(=O)n12
Standard InChI: InChI=1S/C18H15N3O2S/c19-10-12-6-7-14-15(9-12)24-18-20-16(22)13(17(23)21(14)18)8-11-4-2-1-3-5-11/h1-7,9,22H,8,10,19H2
Standard InChI Key: AWFQOWJOCAEGMQ-UHFFFAOYSA-N
Associated Targets(Human)
A2058 690 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.62 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.49 | CX Basic pKa: 9.10 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.19 |
References
| 1. LaRochelle JR, Fodor M, Ellegast JM, Liu X, Vemulapalli V, Mohseni M, Stams T, Buhrlage SJ, Stegmaier K, LaMarche MJ, Acker MG, Blacklow SC.. (2017) Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2., 25 (24): [PMID:29089257] [10.1016/j.bmc.2017.10.025] |
Source
Source(1):