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ID: ALA3609345
Max Phase: Preclinical
Molecular Formula: C18H16N4OS
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cc2nn3cc(-c4cccc(N)c4)nc3s2)c1
Standard InChI: InChI=1S/C18H16N4OS/c1-23-15-7-2-4-12(8-15)9-17-21-22-11-16(20-18(22)24-17)13-5-3-6-14(19)10-13/h2-8,10-11H,9,19H2,1H3
Standard InChI Key: IWKXWKUZKFFOIH-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: 336.42 | Molecular Weight (Monoisotopic): 336.1045 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| 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: 3.56 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.71 |
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):