ID: ALA4781788
Chembl Id: CHEMBL4781788
PubChem CID: 162664830
Max Phase: Preclinical
Molecular Formula: C22H23NO4
Molecular Weight: 365.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3o2)c1
Standard InChI: InChI=1S/C22H23NO4/c1-14-3-2-4-15(11-14)12-21-23-19-13-18(9-10-20(19)27-21)26-17-7-5-16(6-8-17)22(24)25/h2-4,9-11,13,16-17H,5-8,12H2,1H3,(H,24,25)/t16-,17+
Standard InChI Key: LYJYILNJZPLLDQ-CALCHBBNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 365.43 | Molecular Weight (Monoisotopic): 365.1627 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.56 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.13 | CX Basic pKa: 1.04 | CX LogP: 4.66 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.63 |
| 1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T. (2021) Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors., 33 [PMID:33285268] [10.1016/j.bmcl.2020.127722] |
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