| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA606076
Max Phase: Preclinical
Molecular Formula: C16H19BrN5O14P3
Molecular Weight: 678.18
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)nc(Nc4ccc(Br)cc4)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H19BrN5O14P3/c17-7-1-3-8(4-2-7)19-16-20-13-10(14(25)21-16)18-6-22(13)15-12(24)11(23)9(34-15)5-33-38(29,30)36-39(31,32)35-37(26,27)28/h1-4,6,9,11-12,15,23-24H,5H2,(H,29,30)(H,31,32)(H2,26,27,28)(H2,19,20,21,25)/t9-,11-,12-,15?/m0/s1
Standard InChI Key: VDBXDYXVXJSRLS-PHOHYCPASA-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: 678.18 | Molecular Weight (Monoisotopic): 676.9325 | AlogP: 1.00 | #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: 0.57 | CX LogP: -0.22 | CX LogD: -7.06 |
| 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):