| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864719
Max Phase: Preclinical
Molecular Formula: C33H40N6O8S2
Molecular Weight: 712.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-n3nccn3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
Standard InChI: InChI=1S/C33H40N6O8S2/c1-19-26-27(40)38(32(2,3)30(41)36-49(43,44)33(4)12-13-33)31(42)37(29(26)48-28(19)39-34-14-15-35-39)18-25(23-8-6-7-9-24(23)45-5)47-22-16-20-10-11-21(17-22)46-20/h6-9,14-15,20-22,25H,10-13,16-18H2,1-5H3,(H,36,41)/t20-,21+,22-,25-/m0/s1
Standard InChI Key: IBWCYIAZPLSWTR-MTQWNXOMSA-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: 712.85 | Molecular Weight (Monoisotopic): 712.2349 | AlogP: 3.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 165.64 | Molecular Species: ACID | HBA: 14 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 0.45 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.24 | Np Likeness Score: -0.28 |
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):