| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761426
Max Phase: Preclinical
Molecular Formula: C29H28N2O3
Molecular Weight: 452.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ccccc13)CC2
Standard InChI: InChI=1S/C29H28N2O3/c1-30-25-12-8-7-11-23(25)24(29(30)20-9-5-4-6-10-20)13-14-28(32)31-16-15-21-17-26(33-2)27(34-3)18-22(21)19-31/h4-14,17-18H,15-16,19H2,1-3H3/b14-13+
Standard InChI Key: NNTGMWBGYWIDAY-BUHFOSPRSA-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: 452.55 | Molecular Weight (Monoisotopic): 452.2100 | AlogP: 5.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.43 |
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):