| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605871
Max Phase: Preclinical
Molecular Formula: C17H22N5O14P3
Molecular Weight: 613.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc1
Standard InChI: InChI=1S/C17H22N5O14P3/c1-8-2-4-9(5-3-8)19-17-20-14-11(15(25)21-17)18-7-22(14)16-13(24)12(23)10(34-16)6-33-38(29,30)36-39(31,32)35-37(26,27)28/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)(H2,19,20,21,25)/t10-,12-,13-,16?/m0/s1
Standard InChI Key: NLUVKTULKOZZSS-MSOSYJBYSA-N
Associated Targets(Human)
Transforming protein p21/H-Ras-1 138 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 613.31 | Molecular Weight (Monoisotopic): 613.0376 | AlogP: 0.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 285.37 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.60 | CX LogP: -0.50 | CX LogD: -7.31 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.49 |
References
| 1. Noonan T, Brown N, Dudycz L, Wright G.. (1991) Interaction of GTP derivatives with cellular and oncogenic ras-p21 proteins., 34 (4): [PMID:2016705] [10.1021/jm00108a010] |
Source
Source(1):