| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852675
Max Phase: Preclinical
Molecular Formula: C39H50F2N5O3+
Molecular Weight: 674.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCCCCCC[N+](C)(C)C2CCCCC2)ccc1-n1cc(C(=O)Nc2cc(F)cc(F)c2)c(=O)c2ccc(N(C)C)nc21
Standard InChI: InChI=1S/C39H49F2N5O3/c1-27-22-32(49-21-13-8-6-7-12-20-46(4,5)31-14-10-9-11-15-31)16-18-35(27)45-26-34(39(48)42-30-24-28(40)23-29(41)25-30)37(47)33-17-19-36(44(2)3)43-38(33)45/h16-19,22-26,31H,6-15,20-21H2,1-5H3/p+1
Standard InChI Key: XIQPPQQHBMKPJK-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: 674.86 | Molecular Weight (Monoisotopic): 674.3876 | AlogP: 8.03 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 3.56 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: -1.06 |
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):