| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3699929
Max Phase: Preclinical
Molecular Formula: C26H29F3N6O2
Molecular Weight: 514.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NCC(F)(F)F)nc4c3)CC1)C2
Standard InChI: InChI=1S/C26H29F3N6O2/c1-24(2,3)35-14-18-13-25(32-22(36)21(18)33-35)8-10-34(11-9-25)23(37)17-5-4-16-6-7-20(31-19(16)12-17)30-15-26(27,28)29/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,30,31)(H,32,36)
Standard InChI Key: TZHCIALBUATQPF-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 |
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Properties
| Molecular Weight: 514.55 | Molecular Weight (Monoisotopic): 514.2304 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| 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: 4.30 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.28 |
References
| 1. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
Source
Source(1):