| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776161
Max Phase: Preclinical
Molecular Formula: C26H23N3O3
Molecular Weight: 425.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)c(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cccnc21
Standard InChI: InChI=1S/C26H23N3O3/c1-29-24(19-11-6-3-7-12-19)20(21-13-8-16-27-25(21)29)14-15-23(30)28-22(26(31)32)17-18-9-4-2-5-10-18/h2-16,22H,17H2,1H3,(H,28,30)(H,31,32)/b15-14+/t22-/m0/s1
Standard InChI Key: YNHXZWREDSCTFP-FRFYRWIFSA-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: 425.49 | Molecular Weight (Monoisotopic): 425.1739 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 3.39 | CX LogP: 3.81 | CX LogD: 1.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.40 |
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):