ID: ALA3594198
Chembl Id: CHEMBL3594198
PubChem CID: 122182509
Max Phase: Preclinical
Molecular Formula: C8H10ClO3P
Molecular Weight: 220.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)Cc1ccc(CCl)cc1
Standard InChI: InChI=1S/C8H10ClO3P/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6H2,(H2,10,11,12)
Standard InChI Key: UHNFAXNZOPGTMU-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: 220.59 | Molecular Weight (Monoisotopic): 220.0056 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.73 | CX Basic pKa: ┄ | CX LogP: 1.16 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: -0.08 |
| 1. Fonseca EM, Trivella DB, Scorsato V, Dias MP, Bazzo NL, Mandapati KR, de Oliveira FL, Ferreira-Halder CV, Pilli RA, Miranda PC, Aparicio R.. (2015) Crystal structures of the apo form and a complex of human LMW-PTP with a phosphonic acid provide new evidence of a secondary site potentially related to the anchorage of natural substrates., 23 (15): [PMID:26117648] [10.1016/j.bmc.2015.06.017] |
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