| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549046
Max Phase: Preclinical
Molecular Formula: C25H28N6O2S2
Molecular Weight: 508.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccncc1)NC1CCCC1
Standard InChI: InChI=1S/C25H28N6O2S2/c32-23(27-19-7-1-2-8-19)17-34-24-29-28-22(30(24)15-5-6-18-11-13-26-14-12-18)16-31-20-9-3-4-10-21(20)35-25(31)33/h3-4,9-14,19H,1-2,5-8,15-17H2,(H,27,32)
Standard InChI Key: NBWCWYJSBVNUQS-UHFFFAOYSA-N
Associated Targets(Human)
DNA repair protein RAD51 homolog 1 504 Activities
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 |
|---|
Properties
| Molecular Weight: 508.67 | Molecular Weight (Monoisotopic): 508.1715 | AlogP: 3.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.70 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.71 | CX LogP: 3.29 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -2.18 |
References
| 1. Roberti M, Schipani F, Bagnolini G, Milano D, Giacomini E, Falchi F, Balboni A, Manerba M, Farabegoli F, De Franco F, Robertson J, Minucci S, Pallavicini I, Di Stefano G, Girotto S, Pellicciari R, Cavalli A.. (2019) Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells., 165 [PMID:30660828] [10.1016/j.ejmech.2019.01.008] |
Source
Source(1):