| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604193
Max Phase: Preclinical
Molecular Formula: C20H28N5O14P3
Molecular Weight: 655.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(Nc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc1
Standard InChI: InChI=1S/C20H28N5O14P3/c1-2-3-4-11-5-7-12(8-6-11)22-20-23-17-14(18(28)24-20)21-10-25(17)19-16(27)15(26)13(37-19)9-36-41(32,33)39-42(34,35)38-40(29,30)31/h5-8,10,13,15-16,19,26-27H,2-4,9H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)(H2,22,23,24,28)/t13-,15-,16-,19?/m0/s1
Standard InChI Key: JBIMOCSWFOCSOV-AOTTWXCTSA-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: 655.39 | Molecular Weight (Monoisotopic): 655.0846 | AlogP: 1.58 | #Rotatable Bonds: 13 |
| 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: 0.84 | CX LogD: -5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: 0.55 |
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):