| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794185
Max Phase: Preclinical
Molecular Formula: C32H35N3O5
Molecular Weight: 541.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1cc2c(cc1OCCOC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2
Standard InChI: InChI=1S/C32H35N3O5/c1-34-31(23-8-5-4-6-9-23)26(27-10-7-14-33-32(27)34)11-12-30(36)35-15-13-24-20-28(39-18-16-37-2)29(21-25(24)22-35)40-19-17-38-3/h4-12,14,20-21H,13,15-19,22H2,1-3H3/b12-11+
Standard InChI Key: VIMZICTUVOWADJ-VAWYXSNFSA-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: 541.65 | Molecular Weight (Monoisotopic): 541.2577 | AlogP: 4.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 75.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.57 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.71 |
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):