| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756909
Max Phase: Preclinical
Molecular Formula: C26H23N3O3
Molecular Weight: 425.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)c(/C=C/C(=O)N2CCc3cc(O)c(O)cc3C2)c2cccnc21
Standard InChI: InChI=1S/C26H23N3O3/c1-28-25(17-6-3-2-4-7-17)20(21-8-5-12-27-26(21)28)9-10-24(32)29-13-11-18-14-22(30)23(31)15-19(18)16-29/h2-10,12,14-15,30-31H,11,13,16H2,1H3/b10-9+
Standard InChI Key: REAYUCWGMZYXLV-MDZDMXLPSA-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: 425.49 | Molecular Weight (Monoisotopic): 425.1739 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 3.57 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.50 |
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):