| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175038
Max Phase: Preclinical
Molecular Formula: C22H26F2N4O4
Molecular Weight: 448.47
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCC2(CC1)CCC(NC(=O)c1nnc(Nc3ccc(F)c(F)c3)o1)CC2
Standard InChI: InChI=1S/C22H26F2N4O4/c23-16-2-1-15(12-17(16)24)26-21-28-27-20(32-21)19(31)25-14-5-9-22(10-6-14)7-3-13(4-8-22)11-18(29)30/h1-2,12-14H,3-11H2,(H,25,31)(H,26,28)(H,29,30)
Standard InChI Key: MBHMNMXGMDBYOP-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 448.47 | Molecular Weight (Monoisotopic): 448.1922 | AlogP: 4.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.35 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.82 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.03 |
References
| 1. Koul S, Kurhade S, Bhosale S, Naik K, Salunkhe V, Ravula S, Punde P, Velayutham R, Tiwari A, Ahl D, Malkapuram S, Mudagala V, Raje A, Umrani D, Tambe S, Patil P, Singh U, Bhuniya D, Hariharan N, Mookhtiar K.. (2022) Design and synthesis of novel spirocyclic carboxylic acids as potent and orally bioavailable DGAT1 inhibitors and their biological evaluation., 62 [PMID:35189320] [10.1016/j.bmcl.2022.128632] |
Source
Source(1):