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ID: ALA4210483
Max Phase: Preclinical
Molecular Formula: C24H22N4O
Molecular Weight: 382.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1
Standard InChI: InChI=1S/C24H22N4O/c25-14-17-5-6-22-18(12-17)7-11-28(22)16-19-13-20(15-27-9-1-2-10-27)24(29)23-21(19)4-3-8-26-23/h3-8,11-13,29H,1-2,9-10,15-16H2
Standard InChI Key: IDDFHBVRMUTBGI-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: 382.47 | Molecular Weight (Monoisotopic): 382.1794 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.08 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 9.79 | CX LogP: 2.80 | CX LogD: 2.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.29 |
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):