| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179108
Max Phase: Preclinical
Molecular Formula: C31H27ClN4O6
Molecular Weight: 587.03
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)n1c(-c2ccccc2C[C@H](NC(=O)c2cnc3ccccn3c2=O)C(=O)O)cc2c(Cl)cccc21
Standard InChI: InChI=1S/C31H27ClN4O6/c1-31(2,3)42-30(41)36-24-12-8-11-22(32)20(24)16-25(36)19-10-5-4-9-18(19)15-23(29(39)40)34-27(37)21-17-33-26-13-6-7-14-35(26)28(21)38/h4-14,16-17,23H,15H2,1-3H3,(H,34,37)(H,39,40)/t23-/m0/s1
Standard InChI Key: VCENIHRVOACZSU-QHCPKHFHSA-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: 587.03 | Molecular Weight (Monoisotopic): 586.1619 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.00 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 0.81 | CX LogP: 4.51 | CX LogD: 1.22 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.28 | Np Likeness Score: -1.05 |
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):