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ID: ALA3609344
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nn3cc(-c4cccc(N)c4)nc3s2)c1
Standard InChI: InChI=1S/C17H14N4OS/c1-22-14-7-3-5-12(9-14)16-20-21-10-15(19-17(21)23-16)11-4-2-6-13(18)8-11/h2-10H,18H2,1H3
Standard InChI Key: GOQGRLIIFQPQQE-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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FM3A 1296 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: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.62 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.84 |
References
| 1. Romagnoli R, Baraldi PG, Prencipe F, Balzarini J, Liekens S, Estévez F.. (2015) Design, synthesis and antiproliferative activity of novel heterobivalent hybrids based on imidazo[2,1-b][1,3,4]thiadiazole and imidazo[2,1-b][1,3]thiazole scaffolds., 101 [PMID:26141911] [10.1016/j.ejmech.2015.06.042] |
Source
Source(1):