| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3699919
Max Phase: Preclinical
Molecular Formula: C27H32N6O3
Molecular Weight: 488.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5COC5)nc4c3)CC1)C2
Standard InChI: InChI=1S/C27H32N6O3/c1-26(2,3)33-14-19-13-27(30-24(34)23(19)31-33)8-10-32(11-9-27)25(35)18-5-4-17-6-7-22(29-21(17)12-18)28-20-15-36-16-20/h4-7,12,14,20H,8-11,13,15-16H2,1-3H3,(H,28,29)(H,30,34)
Standard InChI Key: XIWHJJIEJZYUJH-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: 488.59 | Molecular Weight (Monoisotopic): 488.2536 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| 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: 4.31 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.59 | Np Likeness Score: -1.01 |
References
| 1. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
Source
Source(1):