ID: ALA4103291
Chembl Id: CHEMBL4103291
PubChem CID: 137656890
Max Phase: Preclinical
Molecular Formula: C23H29NO3
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(C)=C(CCCC)C(=O)[C@]1(C)CN1c2ccccc2[C@]2(O)CCO[C@H]12
Standard InChI: InChI=1S/C23H29NO3/c1-5-6-9-17-15(2)16(3)22(4,20(17)25)14-24-19-11-8-7-10-18(19)23(26)12-13-27-21(23)24/h7-8,10-11,21,26H,3,5-6,9,12-14H2,1-2,4H3/t21-,22+,23+/m0/s1
Standard InChI Key: CPHVQLKDECOOKR-YTFSRNRJSA-N
| 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: Small molecule | 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: 367.49 | Molecular Weight (Monoisotopic): 367.2147 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.65 | CX Basic pKa: ┄ | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: 1.29 |
| 1. Kim D, Won HY, Hwang ES, Kim YK, Choo HP.. (2017) Synthesis of benzoxazole derivatives as interleukin-6 antagonists., 25 (12): [PMID:28442260] [10.1016/j.bmc.2017.03.072] |
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