| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4854679
Max Phase: Preclinical
Molecular Formula: C36H44ClF2N6O3+
Molecular Weight: 682.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CC[N+](C)(CCCCCCCOc2ccc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)cc2Cl)CC1
Standard InChI: InChI=1S/C36H43ClF2N6O3/c1-42(2)33-13-11-29-34(46)30(36(47)40-27-21-25(38)20-26(39)22-27)24-44(35(29)41-33)28-10-12-32(31(37)23-28)48-19-9-7-5-6-8-16-45(4)17-14-43(3)15-18-45/h10-13,20-24H,5-9,14-19H2,1-4H3/p+1
Standard InChI Key: WYXVDRIQBGVKJK-UHFFFAOYSA-O
Associated Targets(Human)
COL1A1 promoter (117 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: 682.24 | Molecular Weight (Monoisotopic): 681.3126 | AlogP: 6.36 | #Rotatable Bonds: 13 |
| Polar Surface Area: 79.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 4.38 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: -1.25 |
References
| 1. Lu ZN, Shan Q, Hu SJ, Zhao Y, Zhang GN, Zhu M, Yu DK, Wang JX, He HW.. (2021) Discovery of 1,8-naphthalidine derivatives as potent anti-hepatic fibrosis agents via repressing PI3K/AKT/Smad and JAK2/STAT3 pathways., 49 [PMID:34610571] [10.1016/j.bmc.2021.116438] |
Source
Source(1):