| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3699930
Max Phase: Preclinical
Molecular Formula: C27H32F2N6O2
Molecular Weight: 510.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(F)(F)CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
Standard InChI: InChI=1S/C27H32F2N6O2/c1-25(2,3)35-15-19-14-27(32-23(36)22(19)33-35)9-11-34(12-10-27)24(37)18-6-5-17-7-8-21(31-20(17)13-18)30-16-26(4,28)29/h5-8,13,15H,9-12,14,16H2,1-4H3,(H,30,31)(H,32,36)
Standard InChI Key: ZPKCBNMIGGUGFB-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 510.59 | Molecular Weight (Monoisotopic): 510.2555 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.11 |
References
| 1. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
Source
Source(1):