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ID: ALA4247603
Max Phase: Preclinical
Molecular Formula: C21H20N6O3S
Molecular Weight: 436.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1ccc(-c2nn3c(COc4ccnc5cc(OC)ccc45)nnc3s2)c1
Standard InChI: InChI=1S/C21H20N6O3S/c1-28-10-9-26-8-6-14(12-26)20-25-27-19(23-24-21(27)31-20)13-30-18-5-7-22-17-11-15(29-2)3-4-16(17)18/h3-8,11-12H,9-10,13H2,1-2H3
Standard InChI Key: HLQWYVIYNKCURJ-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: 436.50 | Molecular Weight (Monoisotopic): 436.1318 | AlogP: 3.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.59 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.17 | CX LogP: 2.74 | CX LogD: 2.72 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.79 |
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):