| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3977423
Max Phase: Preclinical
Molecular Formula: C32H34N6O2S
Molecular Weight: 566.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3C)cc2)NC(=S)N1CCCCCc1nnn[nH]1
Standard InChI: InChI=1S/C32H34N6O2S/c1-22-11-8-9-14-27(22)25-16-18-26(19-17-25)30-29(31(39)40-21-24-12-5-3-6-13-24)23(2)38(32(41)33-30)20-10-4-7-15-28-34-36-37-35-28/h3,5-6,8-9,11-14,16-19,30H,4,7,10,15,20-21H2,1-2H3,(H,33,41)(H,34,35,36,37)
Standard InChI Key: QCIMKMDGHYXCEB-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: 566.73 | Molecular Weight (Monoisotopic): 566.2464 | AlogP: 5.84 | #Rotatable Bonds: 11 |
| 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: 5.08 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -1.19 |
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):