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ID: ALA2418189
Max Phase: Preclinical
Molecular Formula: C20H16N6O3S2
Molecular Weight: 452.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)c5ccccc5o4)o3)nc2n1
Standard InChI: InChI=1S/C20H16N6O3S2/c1-11-7-12(2)26-18(21-11)22-19(25-26)30-10-17-23-24-20(29-17)31-9-13-8-15(27)14-5-3-4-6-16(14)28-13/h3-8H,9-10H2,1-2H3
Standard InChI Key: WNLBCFUMUDELPI-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEp-2 3859 Activities
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SW480 6023 Activities
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HeLa 62764 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: 452.52 | Molecular Weight (Monoisotopic): 452.0725 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -2.13 |
References
| 1. Huang W, Chen Q, Yang WC, Yang GF.. (2013) Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids., 66 [PMID:23792763] [10.1016/j.ejmech.2013.05.037] |
Source
Source(1):