| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604194
Max Phase: Preclinical
Molecular Formula: C10H15N4O14P3
Molecular Weight: 508.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1OC(n2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m0/s1
Standard InChI Key: HAEJPQIATWHALX-VKZRYZQFSA-N
Associated Targets(Human)
Transforming protein p21/H-Ras-1 138 Activities
Molecule Features
| Natural Product: Yes | 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: 508.17 | Molecular Weight (Monoisotopic): 507.9798 | AlogP: -1.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 273.34 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.44 | CX LogP: -2.70 | CX LogD: -9.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: 1.24 |
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):