| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286229
Max Phase: Preclinical
Molecular Formula: C58H58F3N9O8S
Molecular Weight: 1098.22
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCC(=O)N3CCN(c4ccc(Nc5c(C(N)=O)cnc6ccc(-c7cnc8ccccc8c7)cc56)cc4C(F)(F)F)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
Standard InChI: InChI=1S/C58H58F3N9O8S/c1-36-44-18-17-43(77-57(74)67(2)3)33-52(44)78-56(73)45(36)29-37-10-7-12-42(28-37)68(4)79(75,76)27-9-22-63-21-8-14-53(71)70-25-23-69(24-26-70)51-20-16-41(32-48(51)58(59,60)61)66-54-46-31-38(15-19-50(46)65-35-47(54)55(62)72)40-30-39-11-5-6-13-49(39)64-34-40/h5-7,10-13,15-20,28,30-35,63H,8-9,14,21-27,29H2,1-4H3,(H2,62,72)(H,65,66)
Standard InChI Key: RSQAMAZGLIDGOS-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
A549 (127892 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 1098.22 | Molecular Weight (Monoisotopic): 1097.4081 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):