| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751587
Max Phase: Preclinical
Molecular Formula: C27H25N3O3
Molecular Weight: 439.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1c(-c2ccccc2)n(C)c2ncccc12
Standard InChI: InChI=1S/C27H25N3O3/c1-30-25(20-12-7-4-8-13-20)21(22-14-9-17-28-26(22)30)15-16-24(31)29-23(27(32)33-2)18-19-10-5-3-6-11-19/h3-17,23H,18H2,1-2H3,(H,29,31)/b16-15+/t23-/m0/s1
Standard InChI Key: BUUFMUGAUSQTRB-TVXVBNPNSA-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: 439.52 | Molecular Weight (Monoisotopic): 439.1896 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 3.57 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -0.44 |
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):