ID: ALA3618270
Chembl Id: CHEMBL3618270
PubChem CID: 137028289
Max Phase: Preclinical
Molecular Formula: C18H12FN3OS
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1csc(-c2c[nH]c3ccccc23)n1
Standard InChI: InChI=1S/C18H12FN3OS/c19-11-5-7-12(8-6-11)21-17(23)16-10-24-18(22-16)14-9-20-15-4-2-1-3-13(14)15/h1-10,20H,(H,21,23)
Standard InChI Key: XZNVKUJGEKYXOE-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.38 | Molecular Weight (Monoisotopic): 337.0685 | AlogP: 4.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.77 |
| 1. Tantak MP, Wang J, Singh RP, Kumar A, Shah K, Kumar D.. (2015) 2-(3'-Indolyl)-N-arylthiazole-4-carboxamides: Synthesis and evaluation of antibacterial and anticancer activities., 25 (19): [PMID:26298501] [10.1016/j.bmcl.2015.07.105] |
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