| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875627
Max Phase: Preclinical
Molecular Formula: C33H38N4O9S2
Molecular Weight: 698.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1[C@H](Cn1c(=O)n([C@H](C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
Standard InChI: InChI=1S/C33H38N4O9S2/c1-18-26-30(39)37(19(2)28(38)35-48(41,42)33(3)11-12-33)32(40)36(31(26)47-27(18)29-34-13-14-44-29)17-25(23-7-5-6-8-24(23)43-4)46-22-15-20-9-10-21(16-22)45-20/h5-8,13-14,19-22,25H,9-12,15-17H2,1-4H3,(H,35,38)/t19-,20-,21+,22-,25+/m1/s1
Standard InChI Key: STTFNRHRKNKFIF-ILJOYBHNSA-N
Associated Targets(Human)
Acetyl-CoA carboxylase 1 794 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 698.82 | Molecular Weight (Monoisotopic): 698.2080 | AlogP: 4.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 160.96 | Molecular Species: ACID | HBA: 13 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: -0.31 |
References
| 1. Sabnis RW.. (2021) Novel Thienopyrimidines as Acetyl-CoA Carboxylase Inhibitors for Treating Liver Diseases., 12 (5.0): [PMID:34055213] [10.1021/acsmedchemlett.1c00208] |
Source
Source(1):