ID: ALA5170130
Chembl Id: CHEMBL5170130
PubChem CID: 92936413
Max Phase: Preclinical
Molecular Formula: C24H24N2O4S
Molecular Weight: 436.53
Associated Items:
Canonical SMILES: C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C24H24N2O4S/c1-18-16-19-8-6-7-11-23(19)26(18)24(27)17-30-21-14-12-20(13-15-21)25(2)31(28,29)22-9-4-3-5-10-22/h3-15,18H,16-17H2,1-2H3/t18-/m1/s1
Standard InChI Key: JGBSRABGMMNOIZ-GOSISDBHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 436.53 | Molecular Weight (Monoisotopic): 436.1457 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.64 | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.58 |
| 1. Blay V, Gailiunaite S, Lee CY, Chang HY, Hupp T, Houston DR, Chi P.. (2022) Comparison of ATP-binding pockets and discovery of homologous recombination inhibitors., 70 [PMID:35841829] [10.1016/j.bmc.2022.116923] |
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