| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA453954
Max Phase: Preclinical
Molecular Formula: C14H17ClNO3P
Molecular Weight: 277.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (S)-N-Benzyl(Phenyl)(Phosphono)Methanaminium Chloride
Synonyms from Alternative Forms(1):
Canonical SMILES: Cl.O=P(O)(O)[C@H](NCc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C14H16NO3P.ClH/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;/h1-10,14-15H,11H2,(H2,16,17,18);1H/t14-;/m0./s1
Standard InChI Key: PHPTYQWPXAADIA-UQKRIMTDSA-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: 277.26 | Molecular Weight (Monoisotopic): 277.0868 | AlogP: 2.65 | #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: 5.96 | CX LogP: 0.91 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.40 |
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):