| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756917
Max Phase: Preclinical
Molecular Formula: C28H27N3O3
Molecular Weight: 453.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC
Standard InChI: InChI=1S/C28H27N3O3/c1-30-26(20-8-5-4-6-9-20)23(22-10-7-14-29-27(22)30)17-21-13-15-31(28(21)32)18-19-11-12-24(33-2)25(16-19)34-3/h4-12,14,16-17H,13,15,18H2,1-3H3/b21-17+
Standard InChI Key: LGCLQAHNIMAOIP-HEHNFIMWSA-N
Associated Targets(Human)
SMAD2 Tbio Mothers against decapentaplegic homolog 2 (9 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 453.54 | Molecular Weight (Monoisotopic): 453.2052 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.59 | 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: 3.57 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.72 |
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):