| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4747122
Max Phase: Preclinical
Molecular Formula: C26H24N4O3
Molecular Weight: 440.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)nc3ncccn13)CC2
Standard InChI: InChI=1S/C26H24N4O3/c1-32-22-15-19-11-14-29(17-20(19)16-23(22)33-2)24(31)10-9-21-25(18-7-4-3-5-8-18)28-26-27-12-6-13-30(21)26/h3-10,12-13,15-16H,11,14,17H2,1-2H3/b10-9+
Standard InChI Key: WXRYMHOLLYRHEC-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: 440.50 | Molecular Weight (Monoisotopic): 440.1848 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.17 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.11 |
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):