ID: ALA5193835
Chembl Id: CHEMBL5193835
PubChem CID: 168285807
Max Phase: Preclinical
Molecular Formula: C17H20N8O
Molecular Weight: 352.40
Associated Items:
Canonical SMILES: C[C@@H]1COCCN1c1nc(C(C)(C)C#N)c2[nH]nc(-c3ccn[nH]3)c2n1
Standard InChI: InChI=1S/C17H20N8O/c1-10-8-26-7-6-25(10)16-20-13-12(11-4-5-19-22-11)23-24-14(13)15(21-16)17(2,3)9-18/h4-5,10H,6-8H2,1-3H3,(H,19,22)(H,23,24)/t10-/m1/s1
Standard InChI Key: GTBPKBHPMAWGEF-SNVBAGLBSA-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: 352.40 | Molecular Weight (Monoisotopic): 352.1760 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.73 | CX Basic pKa: 1.86 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.25 |
| 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] |
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