ID: ALA3331378
Chembl Id: CHEMBL3331378
PubChem CID: 118713675
Max Phase: Preclinical
Molecular Formula: C15H15BrN5O7P
Molecular Weight: 488.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cncc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H15BrN5O7P/c16-8-1-7(2-17-3-8)10-11-14(19-5-18-10)21(6-20-11)15-13(23)12(22)9(28-15)4-27-29(24,25)26/h1-3,5-6,9,12-13,15,22-23H,4H2,(H2,24,25,26)/t9-,12-,13-,15-/m1/s1
Standard InChI Key: HJHZKPCHXUMEBE-QGMIFYJMSA-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: Small molecule | 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 |
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| Molecular Weight: 488.19 | Molecular Weight (Monoisotopic): 486.9892 | AlogP: 0.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 172.94 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.20 | CX Basic pKa: 2.48 | CX LogP: -1.77 | CX LogD: -3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: 0.58 |
| 1. Amiable C, Paoletti J, Haouz A, Padilla A, Labesse G, Kaminski PA, Pochet S.. (2014) 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: synthesis, structural studies and cytotoxic activities., 85 [PMID:25108359] [10.1016/j.ejmech.2014.07.110] |
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