| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604001
Max Phase: Preclinical
Molecular Formula: C10H14BrN4O14P3
Molecular Weight: 587.06
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(Br)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H14BrN4O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,13,14,18)(H2,19,20,21)/t3-,5-,6-,9?/m0/s1
Standard InChI Key: SYIYAYVANGMYCP-DSKATIKOSA-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: 587.06 | Molecular Weight (Monoisotopic): 585.8903 | AlogP: -0.74 | #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: -3.72 | CX Basic pKa: 7.42 | CX LogP: -1.60 | CX LogD: -8.88 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: 1.13 |
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):