| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3699926
Max Phase: Preclinical
Molecular Formula: C27H34N6O3
Molecular Weight: 490.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
Standard InChI: InChI=1S/C27H34N6O3/c1-26(2,3)33-17-20-16-27(30-24(34)22(20)31-33)8-12-32(13-9-27)25(35)19-6-5-18-7-10-28-23(21(18)15-19)29-11-14-36-4/h5-7,10,15,17H,8-9,11-14,16H2,1-4H3,(H,28,29)(H,30,34)
Standard InChI Key: ZDKJQHUUQXEHKB-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 |
|---|
Properties
| Molecular Weight: 490.61 | Molecular Weight (Monoisotopic): 490.2692 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.55 | CX LogP: 1.78 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -0.99 |
References
| 1. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
Source
Source(1):