| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA501717
Max Phase: Preclinical
Molecular Formula: C15H19ClNO3P
Molecular Weight: 291.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N[C@H](c1ccccc1)P(=O)(O)O)c1ccccc1.Cl
Standard InChI: InChI=1S/C15H18NO3P.ClH/c1-12(13-8-4-2-5-9-13)16-15(20(17,18)19)14-10-6-3-7-11-14;/h2-12,15-16H,1H3,(H2,17,18,19);1H/t12-,15+;/m1./s1
Standard InChI Key: HSCSVTOVJQRLFR-YLCXCWDSSA-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: 291.29 | Molecular Weight (Monoisotopic): 291.1024 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.72 | CX Basic pKa: 6.02 | CX LogP: 1.32 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.36 |
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):