| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200679
Max Phase: Preclinical
Molecular Formula: C25H21Cl2N3O5
Molecular Weight: 514.37
Associated Items:
Representations
Canonical SMILES: COc1c(Cl)cc(-c2cccc(C[C@H](NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)C(=O)O)c2)cc1Cl
Standard InChI: InChI=1S/C25H21Cl2N3O5/c1-13-6-7-22(35-13)19-12-20(30-29-19)24(31)28-21(25(32)33)9-14-4-3-5-15(8-14)16-10-17(26)23(34-2)18(27)11-16/h3-8,10-12,21H,9H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t21-/m0/s1
Standard InChI Key: NKUFZFKCAIBESU-NRFANRHFSA-N
Associated Targets(Human)
Alkaline phosphatase placental type 103 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 514.37 | Molecular Weight (Monoisotopic): 513.0858 | AlogP: 5.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 0.05 | CX LogP: 4.97 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.89 |
References
| 1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D.. (2021) Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract., 64 (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103] |
Source
Source(1):