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ID: ALA4247327
Max Phase: Preclinical
Molecular Formula: C23H22N6O2S
Molecular Weight: 446.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(OCc3nnc4sc(-c5ccn(C6CCCC6)c5)nn34)ccnc2c1
Standard InChI: InChI=1S/C23H22N6O2S/c1-30-17-6-7-18-19(12-17)24-10-8-20(18)31-14-21-25-26-23-29(21)27-22(32-23)15-9-11-28(13-15)16-4-2-3-5-16/h6-13,16H,2-5,14H2,1H3
Standard InChI Key: KBBCYQFONHJJOA-UHFFFAOYSA-N
Associated Targets(Human)
SNU-5 270 Activities
Hepatocyte growth factor receptor 10718 Activities
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MKN-45 2102 Activities
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EBC-1 148 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: 446.54 | Molecular Weight (Monoisotopic): 446.1525 | AlogP: 4.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.36 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.17 | CX LogP: 4.15 | CX LogD: 4.12 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.63 |
References
| 1. Zhang L, Zhao J, Zhang B, Lu T, Chen Y.. (2018) Discovery of [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole derivatives as novel, potent and selective c-Met kinase inhibitors: Synthesis, SAR study, and biological activity., 150 [PMID:29602036] [10.1016/j.ejmech.2018.03.049] |
Source
Source(1):