| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604214
Max Phase: Preclinical
Molecular Formula: C11H17N4O14P3
Molecular Weight: 522.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ccn(C3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C11H17N4O14P3/c12-11-13-8-4(9(18)14-11)1-2-15(8)10-7(17)6(16)5(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,10,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)/t5-,6-,7-,10?/m0/s1
Standard InChI Key: NOXMCJDDSWCSIE-IGOKSWBJSA-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: 522.19 | Molecular Weight (Monoisotopic): 521.9954 | AlogP: -1.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 286.47 | Molecular Species: ACID | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.89 | CX Basic pKa: 3.28 | CX LogP: -3.77 | CX LogD: -9.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: 1.05 |
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):