| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3905657
Max Phase: Preclinical
Molecular Formula: C33H28N6O3
Molecular Weight: 556.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1Cc1ccc(-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C33H28N6O3/c1-22-29(32(40)42-21-24-8-4-2-5-9-24)30(27-18-16-26(17-19-27)25-10-6-3-7-11-25)34-33(41)39(22)20-23-12-14-28(15-13-23)31-35-37-38-36-31/h2-19,30H,20-21H2,1H3,(H,34,41)(H,35,36,37,38)
Standard InChI Key: VWGKXHLXILNGSZ-UHFFFAOYSA-N
Associated Targets(non-human)
Large T antigen 1457 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 556.63 | Molecular Weight (Monoisotopic): 556.2223 | AlogP: 5.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.10 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 3.89 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -1.14 |
References
| 1. Manos-Turvey A, Al-Ashtal HA, Needham PG, Hartline CB, Prichard MN, Wipf P, Brodsky JL.. (2016) Dihydropyrimidinones and -thiones with improved activity against human polyomavirus family members., 26 (20): [PMID:27624078] [10.1016/j.bmcl.2016.08.080] |
Source
Source(1):