| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2373762
Max Phase: Preclinical
Molecular Formula: C32H44N2O8
Molecular Weight: 584.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C[C@@]2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](CC23)[C@H]14)C5(O)[C@H]6OC
Standard InChI: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23?,24?,25?,26+,27+,29+,30+,31+,32?/m1/s1
Standard InChI Key: NWBWCXBPKTTZNQ-RQUNJZTKSA-N
Associated Targets(Human)
DNA polymerase kappa 8653 Activities
Molecule Features
| Natural Product: Yes | 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: 584.71 | Molecular Weight (Monoisotopic): 584.3098 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.79 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 8.98 | CX LogP: 1.28 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.41 | Np Likeness Score: 2.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):