| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763657
Max Phase: Preclinical
Molecular Formula: C26H25N5O
Molecular Weight: 423.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)c(/C=C/C(=O)N2CCN(c3ccncc3)CC2)c2cccnc21
Standard InChI: InChI=1S/C26H25N5O/c1-29-25(20-6-3-2-4-7-20)22(23-8-5-13-28-26(23)29)9-10-24(32)31-18-16-30(17-19-31)21-11-14-27-15-12-21/h2-15H,16-19H2,1H3/b10-9+
Standard InChI Key: VEZWAOPTKJQCTA-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: 423.52 | Molecular Weight (Monoisotopic): 423.2059 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.26 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.34 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.03 |
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):