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ID: ALA3098893
Max Phase: Preclinical
Molecular Formula: C18H14ClF4N3O4S
Molecular Weight: 479.84
Molecule Type: Small molecule
Associated Items:
ID: ALA3098893
Max Phase: Preclinical
Molecular Formula: C18H14ClF4N3O4S
Molecular Weight: 479.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(F)c(S(=O)(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C18H14ClF4N3O4S/c1-29-11-6-12(18(21,22)23)17(13(20)7-11)31(27,28)25-10-3-4-14(15(5-10)30-2)26-8-16(19)24-9-26/h3-9,25H,1-2H3
Standard InChI Key: QFIHIGRKMUJUEL-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: 479.84 | Molecular Weight (Monoisotopic): 479.0330 | AlogP: 4.50 | #Rotatable Bonds: 6 |
Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 6.53 | CX Basic pKa: 3.41 | CX LogP: 3.75 | CX LogD: 3.10 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.62 |
1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN.. (2014) Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents., 71 [PMID:24361479] [10.1016/j.ejmech.2013.11.002] |
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