| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094523
Max Phase: Preclinical
Molecular Formula: C31H22ClFN6O4
Molecular Weight: 597.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccccc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
Standard InChI: InChI=1S/C31H22ClFN6O4/c1-16-26(28(40)37-25-14-19(29(41)42)11-12-34-25)27(21-9-7-18(13-22(21)32)17-5-3-2-4-6-17)38-30(35-16)39-31-36-23-10-8-20(33)15-24(23)43-31/h2-15,27H,1H3,(H,41,42)(H,34,37,40)(H2,35,36,38,39)
Standard InChI Key: BGRMOVMJNREKBC-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: 597.01 | Molecular Weight (Monoisotopic): 596.1375 | AlogP: 6.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.74 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.58 | CX Basic pKa: 5.78 | CX LogP: 5.19 | CX LogD: 2.41 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -1.07 |
References
| 1. (2021) Galactokinase inhibitors, |
| 2. Liu L, Tang M, Pragani R, Whitby FG, Zhang YQ, Balakrishnan B, Fang Y, Karavadhi S, Tao D, LeClair CA, Hall MD, Marugan JJ, Boxer M, Shen M, Hill CP, Lai K, Patnaik S.. (2021) Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors., 64 (18.0): [PMID:34491744] [10.1021/acs.jmedchem.1c00945] |
Source
Source(2):