| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4643757
Max Phase: Preclinical
Molecular Formula: C22H15FN4O3
Molecular Weight: 402.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C22H15FN4O3/c23-14-6-8-15(9-7-14)24-20-21(26-17-4-2-1-3-16(17)25-20)27-22(28)13-5-10-18-19(11-13)30-12-29-18/h1-11H,12H2,(H,24,25)(H,26,27,28)
Standard InChI Key: LYDOKWSORQDDTP-UHFFFAOYSA-N
Associated Targets(Human)
Baculoviral IAP repeat-containing protein 5 144 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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LNCaP C4-2 165 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: Unknown | 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 |
|---|
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: 402.39 | Molecular Weight (Monoisotopic): 402.1128 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 0.98 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.26 |
References
| 1. Peery R, Kyei-Baffour K, Dong Z, Liu J, de Andrade Horn P, Dai M, Liu JY, Zhang JT.. (2020) Synthesis and Identification of a Novel Lead Targeting Survivin Dimerization for Proteasome-Dependent Degradation., 63 (13): [PMID:32421328] [10.1021/acs.jmedchem.0c00475] |
Source
Source(1):