| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4777585
Max Phase: Preclinical
Molecular Formula: C27H27N5O
Molecular Weight: 437.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)c(CN2CC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)nc1C
Standard InChI: InChI=1S/C27H27N5O/c1-17-18(2)30-24(19(3)29-17)16-32-14-12-21(27(32)33)15-23-22-11-8-13-28-26(22)31(4)25(23)20-9-6-5-7-10-20/h5-11,13,15H,12,14,16H2,1-4H3/b21-15+
Standard InChI Key: UDXXXVYLDXRZOP-RCCKNPSSSA-N
Associated Targets(Human)
SMAD2 Tbio Mothers against decapentaplegic homolog 2 (9 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 437.55 | Molecular Weight (Monoisotopic): 437.2216 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.91 | 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: 3.57 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.76 |
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):