| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4866443
Max Phase: Preclinical
Molecular Formula: C37H46F2N5O3+
Molecular Weight: 646.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[N+]1(CCCCCCCOc2cc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)ccc2C)CCCC1
Standard InChI: InChI=1S/C37H45F2N5O3/c1-5-44(18-10-11-19-44)17-9-7-6-8-12-20-47-33-24-30(14-13-26(33)2)43-25-32(37(46)40-29-22-27(38)21-28(39)23-29)35(45)31-15-16-34(42(3)4)41-36(31)43/h13-16,21-25H,5-12,17-20H2,1-4H3/p+1
Standard InChI Key: HIAVYVSTYWDPBH-UHFFFAOYSA-O
Associated Targets(Human)
COL1A1 promoter (117 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 2/homolog 3 (10 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 646.80 | Molecular Weight (Monoisotopic): 646.3563 | AlogP: 7.25 | #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: 3.33 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.12 | 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):