| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798912
Max Phase: Preclinical
Molecular Formula: C25H27N3O3
Molecular Weight: 417.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(C3CC3)n(C)c3ncccc13)CC2
Standard InChI: InChI=1S/C25H27N3O3/c1-27-24(16-6-7-16)19(20-5-4-11-26-25(20)27)8-9-23(29)28-12-10-17-13-21(30-2)22(31-3)14-18(17)15-28/h4-5,8-9,11,13-14,16H,6-7,10,12,15H2,1-3H3/b9-8+
Standard InChI Key: YLQAVNAQRAKBMS-CMDGGOBGSA-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: 417.51 | Molecular Weight (Monoisotopic): 417.2052 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.54 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.64 |
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):