| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655070
Max Phase: Preclinical
Molecular Formula: C33H43FN4O2S
Molecular Weight: 578.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1cnc(C(C)(C)C)nc1)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
Standard InChI: InChI=1S/C33H43FN4O2S/c1-23(28-20-35-32(36-21-28)33(2,3)4)38-17-16-26-19-29(14-13-27(26)22-38)41(39,40)37-31-15-12-25(18-30(31)34)11-7-10-24-8-5-6-9-24/h12-15,18-21,23-24,37H,5-11,16-17,22H2,1-4H3
Standard InChI Key: ZJIBTBRKDOGVHT-UHFFFAOYSA-N
Associated Targets(Human)
2-acylglycerol O-acyltransferase 2 219 Activities
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: 578.80 | Molecular Weight (Monoisotopic): 578.3091 | AlogP: 7.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 6.12 | CX LogP: 7.99 | CX LogD: 7.94 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -1.30 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):