| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183101
Max Phase: Preclinical
Molecular Formula: C26H26BrN5O4
Molecular Weight: 552.43
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)NCC#Cc2ccc(C[C@@H](NC(=O)c3nn(C)c(C)c3Br)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C26H26BrN5O4/c1-16-6-12-20(13-7-16)29-26(36)28-14-4-5-18-8-10-19(11-9-18)15-21(25(34)35)30-24(33)23-22(27)17(2)32(3)31-23/h6-13,21H,14-15H2,1-3H3,(H,30,33)(H,34,35)(H2,28,29,36)/t21-/m1/s1
Standard InChI Key: XFEBOKPGUIDSHM-OAQYLSRUSA-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: 552.43 | Molecular Weight (Monoisotopic): 551.1168 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.35 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 0.10 | CX LogP: 4.37 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.36 |
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):