| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874989
Max Phase: Preclinical
Molecular Formula: C33H35F3N6O8S2
Molecular Weight: 764.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C1(C(=O)NS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](O[C@@H]1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F
Standard InChI: InChI=1S/C33H35F3N6O8S2/c1-17-25-26(43)41(33(9-10-33)29(44)39-52(46,47)32(2)7-8-32)31(45)40(28(25)51-27(17)42-37-11-12-38-42)16-24(49-21-14-19-4-5-20(15-21)48-19)22-13-18(34)3-6-23(22)50-30(35)36/h3,6,11-13,19-21,24,30H,4-5,7-10,14-16H2,1-2H3,(H,39,44)/t19-,20+,21-,24-/m0/s1
Standard InChI Key: MAKDUYCCZWMZJD-XARGGIHNSA-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: 764.81 | Molecular Weight (Monoisotopic): 764.1910 | AlogP: 3.81 | #Rotatable Bonds: 12 |
| 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: 3.74 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 1.08 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.22 | Np Likeness Score: -0.56 |
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):