| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144400
Max Phase: Preclinical
Molecular Formula: C22H21N4O12P
Molecular Weight: 564.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(Oc3ccc([N+](=O)[O-])cc3)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C22H21N4O12P/c1-13-11-24(22(29)23-21(13)28)20-10-18(27)19(36-20)12-35-39(34,37-16-6-2-14(3-7-16)25(30)31)38-17-8-4-15(5-9-17)26(32)33/h2-9,11,18-20,27H,10,12H2,1H3,(H,23,28,29)/t18-,19+,20+/m0/s1
Standard InChI Key: DSBOULKJHBPVBZ-XUVXKRRUSA-N
Associated Targets(non-human)
LM 36 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: 564.40 | Molecular Weight (Monoisotopic): 564.0894 | AlogP: 2.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 215.36 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: 0.16 |
References
| 1. Chawla RR, Freed JJ, Hampton A.. (1984) Bis(m-nitrophenyl) and bis(p-nitrophenyl) esters and the phosphorodiamidate of thymidine 5'-phosphate as potential sources of intracellular thymidine 5'-phosphate in mouse cells in culture., 27 (12): [PMID:6502604] [10.1021/jm00378a036] |
Source
Source(1):