| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173448
Max Phase: Preclinical
Molecular Formula: C27H22ClF3N2O4
Molecular Weight: 530.93
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(=O)C2CC(=O)N[C@@H](Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1)C(=O)O
Standard InChI: InChI=1S/C27H22ClF3N2O4/c1-14-2-8-19-20(25(35)33-22(19)10-14)13-24(34)32-23(26(36)37)11-15-3-5-16(6-4-15)18-9-7-17(28)12-21(18)27(29,30)31/h2-10,12,20,23H,11,13H2,1H3,(H,32,34)(H,33,35)(H,36,37)/t20?,23-/m0/s1
Standard InChI Key: XXZGXXHMULEDBI-AKRCKQFNSA-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: 530.93 | Molecular Weight (Monoisotopic): 530.1220 | AlogP: 5.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -0.56 |
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):