| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605018
Max Phase: Preclinical
Molecular Formula: C14H24N5O14P3
Molecular Weight: 579.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C14H24N5O14P3/c1-2-3-4-15-14-17-11-8(12(22)18-14)16-6-19(11)13-10(21)9(20)7(31-13)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,17,18,22)/t7-,9-,10-,13?/m0/s1
Standard InChI Key: CHWYQWYYUBZUMZ-WHFGZFBJSA-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: 579.29 | Molecular Weight (Monoisotopic): 579.0533 | AlogP: -0.29 | #Rotatable Bonds: 12 |
| 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: -1.64 | CX LogD: -8.47 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.12 | Np Likeness Score: 0.74 |
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):