| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751537
Max Phase: Preclinical
Molecular Formula: C26H23N3O4
Molecular Weight: 441.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)c(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2cccnc21
Standard InChI: InChI=1S/C26H23N3O4/c1-29-24(18-6-3-2-4-7-18)20(21-8-5-15-27-25(21)29)13-14-23(31)28-22(26(32)33)16-17-9-11-19(30)12-10-17/h2-15,22,30H,16H2,1H3,(H,28,31)(H,32,33)/b14-13+/t22-/m0/s1
Standard InChI Key: LLXRTWSCIKYCHK-TWLJRWAQSA-N
Associated Targets(Human)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 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: 441.49 | Molecular Weight (Monoisotopic): 441.1689 | AlogP: 3.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 3.32 | CX LogP: 3.39 | CX LogD: 0.68 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.25 |
References
| 1. Wu N,Lian G,Sheng J,Wu D,Yu X,Lan H,Hu W,Yang Z. (2020) Discovery of a novel selective water-soluble SMAD3 inhibitor as an antitumor agent., 30 (17.0): [PMID:32738967] [10.1016/j.bmcl.2020.127396] |
Source
Source(1):