| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3933685
Max Phase: Preclinical
Molecular Formula: C34H30N6O2S
Molecular Weight: 586.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3C)cc2)NC(=S)N1Cc1ccc(-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C34H30N6O2S/c1-22-8-6-7-11-29(22)26-16-18-27(19-17-26)31-30(33(41)42-21-25-9-4-3-5-10-25)23(2)40(34(43)35-31)20-24-12-14-28(15-13-24)32-36-38-39-37-32/h3-19,31H,20-21H2,1-2H3,(H,35,43)(H,36,37,38,39)
Standard InChI Key: YVSPKVTXRWVLNR-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: 586.72 | Molecular Weight (Monoisotopic): 586.2151 | AlogP: 6.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.03 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 6.89 | CX LogD: 5.29 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.16 | Np Likeness Score: -1.22 |
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):