| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4215109
Max Phase: Preclinical
Molecular Formula: C22H21FN4O
Molecular Weight: 376.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(CN2CCCC2)cc(Cn2ncc3cc(F)ccc32)c2cccnc12
Standard InChI: InChI=1S/C22H21FN4O/c23-18-5-6-20-15(11-18)12-25-27(20)14-16-10-17(13-26-8-1-2-9-26)22(28)21-19(16)4-3-7-24-21/h3-7,10-12,28H,1-2,8-9,13-14H2
Standard InChI Key: LAHICNLAJHMFQU-UHFFFAOYSA-N
Associated Targets(Human)
WM164 100 Activities
A-375 9258 Activities
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RPMI-7951 420 Activities
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M14 47487 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.44 | Molecular Weight (Monoisotopic): 376.1699 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.18 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 9.78 | CX LogP: 2.26 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.53 |
References
| 1. Wang Q, Arnst KE, Xue Y, Lei ZN, Ma D, Chen ZS, Miller DD, Li W.. (2018) Synthesis and biological evaluation of indole-based UC-112 analogs as potent and selective survivin inhibitors., 149 [PMID:29501942] [10.1016/j.ejmech.2018.02.045] |
Source
Source(1):