| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076940
Max Phase: Preclinical
Molecular Formula: C27H21ClN8O2
Molecular Weight: 524.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccc(-c3nnc[nH]3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C27H21ClN8O2/c1-15-22(25(37)32-17-12-10-16(11-13-17)24-29-14-30-36-24)23(18-6-2-3-7-19(18)28)34-26(31-15)35-27-33-20-8-4-5-9-21(20)38-27/h2-14,23H,1H3,(H,32,37)(H,29,30,36)(H2,31,33,34,35)
Standard InChI Key: OSFNRQRXYYNBSJ-UHFFFAOYSA-N
Associated Targets(Human)
Galactokinase 959 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 524.97 | Molecular Weight (Monoisotopic): 524.1476 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 3.49 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -1.26 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):