| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159868
Max Phase: Preclinical
Molecular Formula: C10H16N5O13P3
Molecular Weight: 507.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3O)c2n1
Standard InChI: InChI=1S/C10H16N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)
Standard InChI Key: QGYIFQKZZSSUCR-UHFFFAOYSA-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: 507.18 | Molecular Weight (Monoisotopic): 506.9957 | AlogP: -0.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.62 | CX LogP: -2.60 | CX LogD: -9.40 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 1.11 |
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):