| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3331380
Max Phase: Preclinical
Molecular Formula: C23H21N4O9P
Molecular Weight: 528.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2cccc(-c3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)cc1
Standard InChI: InChI=1S/C23H21N4O9P/c28-19-16(9-35-37(32,33)34)36-22(20(19)29)27-11-26-18-17(24-10-25-21(18)27)15-3-1-2-14(8-15)12-4-6-13(7-5-12)23(30)31/h1-8,10-11,16,19-20,22,28-29H,9H2,(H,30,31)(H2,32,33,34)/t16-,19-,20-,22-/m1/s1
Standard InChI Key: UUOGQUYTBJZJGC-KREFBHGWSA-N
Associated Targets(Human)
DNPH1 Tchem 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (25 Activities)
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Dnph1 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (25 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: Small molecule | 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: 528.41 | Molecular Weight (Monoisotopic): 528.1046 | AlogP: 1.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 197.35 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 2.93 | CX LogP: 0.25 | CX LogD: -5.29 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: 0.51 |
References
| 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] |
Source
Source(1):