| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792224
Max Phase: Preclinical
Molecular Formula: C22H23N3O3
Molecular Weight: 377.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cn(C)c3ncccc13)CC2
Standard InChI: InChI=1S/C22H23N3O3/c1-24-13-16(18-5-4-9-23-22(18)24)6-7-21(26)25-10-8-15-11-19(27-2)20(28-3)12-17(15)14-25/h4-7,9,11-13H,8,10,14H2,1-3H3/b7-6+
Standard InChI Key: DWHFEHPBVHZFHX-VOTSOKGWSA-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: 377.44 | Molecular Weight (Monoisotopic): 377.1739 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| 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: 3.65 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.71 |
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):