| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864759
Max Phase: Preclinical
Molecular Formula: C38H47ClF2N5O3+
Molecular Weight: 695.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(OCCCCCCC[N+](C)(C)C4CCCCC4)cc3Cl)c2n1
Standard InChI: InChI=1S/C38H46ClF2N5O3/c1-44(2)35-18-16-31-36(47)32(38(48)42-28-22-26(40)21-27(41)23-28)25-45(37(31)43-35)34-17-15-30(24-33(34)39)49-20-12-7-5-6-11-19-46(3,4)29-13-9-8-10-14-29/h15-18,21-25,29H,5-14,19-20H2,1-4H3/p+1
Standard InChI Key: YNQWLUVTMMNGPU-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: 695.27 | Molecular Weight (Monoisotopic): 694.3330 | AlogP: 8.37 | #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: 2.98 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: -1.11 |
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):