| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA507996
Max Phase: Preclinical
Molecular Formula: C16H21ClNO4P
Molecular Weight: 321.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H](N[C@H](C)c2ccccc2)P(=O)(O)O)cc1.Cl
Standard InChI: InChI=1S/C16H20NO4P.ClH/c1-12(13-6-4-3-5-7-13)17-16(22(18,19)20)14-8-10-15(21-2)11-9-14;/h3-12,16-17H,1-2H3,(H2,18,19,20);1H/t12-,16+;/m1./s1
Standard InChI Key: ICRHWAQVCACTBE-KKJWGQAZSA-N
Associated Targets(Human)
Prostatic acid phosphatase 71 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: 321.31 | Molecular Weight (Monoisotopic): 321.1130 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.79 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.72 | CX Basic pKa: 5.95 | CX LogP: 1.13 | CX LogD: 0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -0.41 |
References
| 1. Vovk AI, Mischenko IM, Tanchuk VY, Kachkovskii GA, Sheiko SY, Kolodyazhnyi OI, Kukhar VP.. (2008) Stereoselectivity of binding of alpha-(N-benzylamino)benzylphosphonic acids to prostatic acid phosphatase., 18 (16): [PMID:18672366] [10.1016/j.bmcl.2008.07.021] |
Source
Source(1):