| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203874
Max Phase: Preclinical
Molecular Formula: C32H37F3N10O2S
Molecular Weight: 682.78
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Sc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C
Standard InChI: InChI=1S/C32H37F3N10O2S/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)
Standard InChI Key: DJJWIPBFDUHILD-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase ERK2 25055 Activities
Associated Targets(non-human)
Smoothened homolog 1243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 682.78 | Molecular Weight (Monoisotopic): 682.2774 | AlogP: 5.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 135.01 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 5.37 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -1.64 |
References
| 1. Zhang JJ, Zhang W, Zhang L, Hu M, Xu QJ, Xu Y.. (2022) Design, synthesis and biological evaluation of novel 4-aminopiperidine derivatives as SMO/ERK dual inhibitors., 74 [PMID:36270113] [10.1016/j.bmc.2022.117051] |
Source
Source(1):