| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198097
Max Phase: Preclinical
Molecular Formula: C28H24ClF3N2O4
Molecular Weight: 544.96
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1)NC(=O)CC1C(=O)Nc2cc(C)ccc21
Standard InChI: InChI=1S/C28H24ClF3N2O4/c1-15-3-9-20-21(26(36)34-23(20)11-15)14-25(35)33-24(27(37)38-2)12-16-4-6-17(7-5-16)19-10-8-18(29)13-22(19)28(30,31)32/h3-11,13,21,24H,12,14H2,1-2H3,(H,33,35)(H,34,36)/t21?,24-/m0/s1
Standard InChI Key: NKCGDRHDYSINHI-FHZUCYEKSA-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: 544.96 | Molecular Weight (Monoisotopic): 544.1377 | AlogP: 5.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.56 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.59 |
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):