| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879009
Max Phase: Preclinical
Molecular Formula: C37H47F2N6O3+
Molecular Weight: 661.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+]1(C)CCN(C)CC1
Standard InChI: InChI=1S/C37H46F2N6O3/c1-26-11-12-30(24-33(26)48-20-10-8-6-7-9-17-45(5)18-15-43(4)16-19-45)44-25-32(37(47)40-29-22-27(38)21-28(39)23-29)35(46)31-13-14-34(42(2)3)41-36(31)44/h11-14,21-25H,6-10,15-20H2,1-5H3/p+1
Standard InChI Key: XXDIJAJETQWGFT-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: 661.82 | Molecular Weight (Monoisotopic): 661.3672 | AlogP: 6.01 | #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: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.14 | Np Likeness Score: -1.18 |
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):