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ID: ALA5221067
Max Phase: Preclinical
Molecular Formula: C17H16N6OS
Molecular Weight: 352.42
Associated Items:
Representations
Canonical SMILES: N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2
Standard InChI: InChI=1S/C17H16N6OS/c18-8-12-10-4-1-2-6-13(10)25-17(12)21-14(24)9-20-16-11-5-3-7-19-15(11)22-23-16/h3,5,7H,1-2,4,6,9H2,(H,21,24)(H2,19,20,22,23)
Standard InChI Key: IBVURLSKTNUMDI-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1299 3248 Activities
Epidermal growth factor receptor erbB1 33727 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 352.42 | Molecular Weight (Monoisotopic): 352.1106 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 3.41 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -2.62 |
References
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
Source
Source(1):