ID: ALA4794153
Chembl Id: CHEMBL4794153
PubChem CID: 162673920
Max Phase: Preclinical
Molecular Formula: C26H27NO3
Molecular Weight: 401.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
Standard InChI: InChI=1S/C26H27NO3/c1-18(27-19(2)28)21-8-10-22(11-9-21)23-12-14-24(15-13-23)30-26-5-3-4-25(16-26)29-17-20-6-7-20/h3-5,8-16,18,20H,6-7,17H2,1-2H3,(H,27,28)
Standard InChI Key: GZHBFAWFZXWMBB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 401.51 | Molecular Weight (Monoisotopic): 401.1991 | AlogP: 6.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.74 |
| 1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H. (2021) Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors., 35 [PMID:33607488] [10.1016/j.bmc.2021.116056] |
Source(1):
