| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4211611
Max Phase: Preclinical
Molecular Formula: C20H19ClN6O
Molecular Weight: 394.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(CN2CCCC2)cc(Cn2cnc3c(Cl)ncnc32)c2cccnc12
Standard InChI: InChI=1S/C20H19ClN6O/c21-19-17-20(24-11-23-19)27(12-25-17)10-13-8-14(9-26-6-1-2-7-26)18(28)16-15(13)4-3-5-22-16/h3-5,8,11-12,28H,1-2,6-7,9-10H2
Standard InChI Key: CIQAAUKHIPNIEV-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
| 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: 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: 394.87 | Molecular Weight (Monoisotopic): 394.1309 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.96 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: 9.79 | CX LogP: 1.46 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
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):