| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796473
Max Phase: Preclinical
Molecular Formula: C25H25F2N3O4
Molecular Weight: 469.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(C)c1cnc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1
Standard InChI: InChI=1S/C25H25F2N3O4/c1-15(30-16(2)31)24-11-29-25(12-28-24)33-14-21-22(26)9-20(10-23(21)27)34-19-5-3-4-18(8-19)32-13-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,30,31)
Standard InChI Key: VMXGIEFLLPSRDD-UHFFFAOYSA-N
Associated Targets(Human)
Acetyl-CoA carboxylase 1 794 Activities
Acetyl-CoA carboxylase 2 3474 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 469.49 | Molecular Weight (Monoisotopic): 469.1813 | AlogP: 5.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 82.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.84 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.98 |
References
| 1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H. (2021) Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors., 35 [PMID:33607488] [10.1016/j.bmc.2021.116056] |
Source
Source(1):