| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3971183
Max Phase: Preclinical
Molecular Formula: C31H32N6O2S
Molecular Weight: 552.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=S)N1CCCCCc1nnn[nH]1
Standard InChI: InChI=1S/C31H32N6O2S/c1-22-28(30(38)39-21-23-11-5-2-6-12-23)29(26-18-16-25(17-19-26)24-13-7-3-8-14-24)32-31(40)37(22)20-10-4-9-15-27-33-35-36-34-27/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,40)(H,33,34,35,36)
Standard InChI Key: LBAOAEYXNMJIIN-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: 552.70 | Molecular Weight (Monoisotopic): 552.2307 | AlogP: 5.53 | #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: 5.84 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -1.15 |
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):