| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2158187
Max Phase: Preclinical
Molecular Formula: C13H19Cl2N4O5P
Molecular Weight: 413.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)Cc1cc([N+](=O)[O-])ccc1COP(N)(=O)N(CCCl)CCCl
Standard InChI: InChI=1S/C13H19Cl2N4O5P/c14-3-5-18(6-4-15)25(17,23)24-9-10-1-2-12(19(21)22)7-11(10)8-13(16)20/h1-2,7H,3-6,8-9H2,(H2,16,20)(H2,17,23)
Standard InChI Key: INRAROFLNJHVRX-UHFFFAOYSA-N
Associated Targets(Human)
SK-OV-3 52876 Activities
Associated Targets(non-human)
V79 1637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma brucei 78846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania major 2877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 413.20 | Molecular Weight (Monoisotopic): 412.0470 | AlogP: 1.99 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.24 | Np Likeness Score: -0.71 |
References
| 1. Hu L, Wu X, Han J, Chen L, Vass SO, Browne P, Hall BS, Bot C, Gobalakrishnapillai V, Searle PF, Knox RJ, Wilkinson SR.. (2011) Synthesis and structure-activity relationships of nitrobenzyl phosphoramide mustards as nitroreductase-activated prodrugs., 21 (13): [PMID:21620697] [10.1016/j.bmcl.2011.05.009] |
Source
Source(1):