ID: ALA5173530
Chembl Id: CHEMBL5173530
PubChem CID: 156404392
Max Phase: Preclinical
Molecular Formula: C18H21N9O
Molecular Weight: 379.43
Associated Items:
Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2ccnn2C)c2c(n1)c(-c1ccn[nH]1)nn2C
Standard InChI: InChI=1S/C18H21N9O/c1-11-10-28-9-8-27(11)18-21-15(13-5-7-20-25(13)2)17-16(22-18)14(24-26(17)3)12-4-6-19-23-12/h4-7,11H,8-10H2,1-3H3,(H,19,23)/t11-/m1/s1
Standard InChI Key: AIRFZNQGDRBDOC-LLVKDONJSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 379.43 | Molecular Weight (Monoisotopic): 379.1869 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: 2.02 | CX LogP: 1.51 | CX LogD: 1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.57 |
| 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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