ID: ALA198157
Max Phase: Preclinical
Molecular Formula: C12H7Cl2NO2
Molecular Weight: 268.10
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Dichlorophenol Indophenol
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1
Standard InChI: InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H
Standard InChI Key: FBWADIKARMIWNM-UHFFFAOYSA-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: 268.10 | Molecular Weight (Monoisotopic): 266.9854 | AlogP: 3.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.66 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.92 | CX Basic pKa: 3.86 | CX LogP: 4.09 | CX LogD: 2.71 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.18 |
| 1. Millet R, Urig S, Jacob J, Amtmann E, Moulinoux JP, Gromer S, Becker K, Davioud-Charvet E.. (2005) Synthesis of 5-nitro-2-furancarbohydrazides and their cis-diamminedichloroplatinum complexes as bitopic and irreversible human thioredoxin reductase inhibitors., 48 (22): [PMID:16250662] [10.1021/jm050256l] |
| 2. Dong CK, Patel V, Yang JC, Dvorin JD, Duraisingh MT, Clardy J, Wirth DF.. (2009) Type II NADH dehydrogenase of the respiratory chain of Plasmodium falciparum and its inhibitors., 19 (3): [PMID:19097788] [10.1016/j.bmcl.2008.11.071] |
Source(1):
