ID: ALA3229814
Chembl Id: CHEMBL3229814
PubChem CID: 90669233
Max Phase: Preclinical
Molecular Formula: C14H24N3O15P3
Molecular Weight: 567.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)NCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C14H24N3O15P3/c1-3-10(19)15-5-9(30-34(25,26)32-35(27,28)31-33(22,23)24)12-8(18)4-11(29-12)17-6-7(2)13(20)16-14(17)21/h6,8-9,11-12,18H,3-5H2,1-2H3,(H,15,19)(H,25,26)(H,27,28)(H,16,20,21)(H2,22,23,24)/t8-,9?,11+,12-/m0/s1
Standard InChI Key: DXRSRFIPRQUQNT-VCZYFZCGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 567.27 | Molecular Weight (Monoisotopic): 567.0420 | AlogP: -1.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 273.24 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.89 | CX Basic pKa: ┄ | CX LogP: -2.30 | CX LogD: -9.72 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.15 | Np Likeness Score: 0.58 |
| 1. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
| 2. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
Source(1):
