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ID: ALA5191365
Max Phase: Preclinical
Molecular Formula: C21H23FN8O
Molecular Weight: 422.47
Associated Items:
Representations
Canonical SMILES: CNc1nc2ccc(F)cc2n1-c1nc(-c2ccnn2C)cc(N2CCOC[C@H]2C)n1
Standard InChI: InChI=1S/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/t13-/m1/s1
Standard InChI Key: DCEBVYRHDUVKRR-CYBMUJFWSA-N
Associated Targets(Human)
ATR/ATRIP 56 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NCI-H23 49055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 422.47 | Molecular Weight (Monoisotopic): 422.1979 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.67 | CX LogP: 3.48 | CX LogD: 3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.63 |
References
| 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747] [10.1016/j.ejmech.2022.114109] |
Source
Source(1):