| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783059
Max Phase: Preclinical
Molecular Formula: C28H28N4O2
Molecular Weight: 452.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)cnc(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)c1C
Standard InChI: InChI=1S/C28H28N4O2/c1-18-16-30-24(19(2)26(18)34-4)17-32-14-12-21(28(32)33)15-23-22-11-8-13-29-27(22)31(3)25(23)20-9-6-5-7-10-20/h5-11,13,15-16H,12,14,17H2,1-4H3/b21-15+
Standard InChI Key: JVPGOPXTKYLPNO-RCCKNPSSSA-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: 452.56 | Molecular Weight (Monoisotopic): 452.2212 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.56 | CX LogP: 4.20 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.76 |
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):