| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592686
Max Phase: Preclinical
Molecular Formula: C19H14N2O4
Molecular Weight: 334.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
Standard InChI: InChI=1S/C19H14N2O4/c20-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-21(13)19/h1-2,5-7,20H,3-4,8-9H2
Standard InChI Key: CGAWTWOOBVVBNX-UHFFFAOYSA-N
Associated Targets(non-human)
IEC-6 77 Activities
X-box-binding protein 1 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 334.33 | Molecular Weight (Monoisotopic): 334.0954 | AlogP: 2.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 65.70 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.01 | CX LogP: 2.29 | CX LogD: -0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.53 |
References
| 1. Xie M, Zhang HJ, Deng AJ, Wu LQ, Zhang ZH, Li ZH, Wang WJ, Qin HL.. (2016) Synthesis and Structure-Activity Relationships of N-Dihydrocoptisine-8-ylidene Aromatic Amines and N-Dihydrocoptisine-8-ylidene Aliphatic Amides as Antiulcerative Colitis Agents Targeting XBP1., 79 (4): [PMID:26981782] [10.1021/acs.jnatprod.5b00807] |
Source
Source(1):