| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3699830
Max Phase: Preclinical
Molecular Formula: C28H36N6O2
Molecular Weight: 488.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
Standard InChI: InChI=1S/C28H36N6O2/c1-26(2,3)30-23-21-15-19(8-7-18(21)9-12-29-23)25(36)33-13-10-28(11-14-33)16-20-17-34(27(4,5)6)32-22(20)24(35)31-28/h7-9,12,15,17H,10-11,13-14,16H2,1-6H3,(H,29,30)(H,31,35)
Standard InChI Key: QAFQLXQNVOFDDS-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 |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 488.64 | Molecular Weight (Monoisotopic): 488.2900 | AlogP: 4.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 2.88 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -0.82 |
References
| 1. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
Source
Source(1):