| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4522859
Max Phase: Preclinical
Molecular Formula: C23H37N7S
Molecular Weight: 443.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CCN(CCCNC(=S)Nc2ccc3nc(N(C)CCN)cc(C)c3c2)CC1
Standard InChI: InChI=1S/C23H37N7S/c1-4-29-12-14-30(15-13-29)10-5-9-25-23(31)26-19-6-7-21-20(17-19)18(2)16-22(27-21)28(3)11-8-24/h6-7,16-17H,4-5,8-15,24H2,1-3H3,(H2,25,26,31)
Standard InChI Key: WRFGNVYCIZZKQA-UHFFFAOYSA-N
Associated Targets(Human)
RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 443.67 | Molecular Weight (Monoisotopic): 443.2831 | AlogP: 2.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.69 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 9.62 | CX LogP: 2.85 | CX LogD: -0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.90 |
References
| 1. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(1):