| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800599
Max Phase: Preclinical
Molecular Formula: C27H19IN4O5
Molecular Weight: 606.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2cc[nH]c2)cc1)C(=O)Nc1cccc(-c2[nH]c3cc(O)c(C(=O)O)cc3c2I)c1
Standard InChI: InChI=1S/C27H19IN4O5/c28-23-19-11-20(27(36)37)22(33)12-21(19)32-24(23)15-2-1-3-18(10-15)31-26(35)25(34)30-17-6-4-14(5-7-17)16-8-9-29-13-16/h1-13,29,32-33H,(H,30,34)(H,31,35)(H,36,37)
Standard InChI Key: LCFRNCDABDTLHU-UHFFFAOYSA-N
Associated Targets(Human)
MeWo 235 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 606.38 | Molecular Weight (Monoisotopic): 606.0400 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 147.31 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 2.52 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: -0.56 |
References
| 1. Yuan X,Bu H,Zhou J,Yang CY,Zhang H. (2020) Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application., 63 (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249] |
Source
Source(1):