ID: ALA2385853
Chembl Id: CHEMBL2385853
PubChem CID: 71697367
Max Phase: Preclinical
Molecular Formula: C17H14F2N6S3
Molecular Weight: 436.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)n2nc(SCc3nnc(SCc4cc(F)cc(F)c4)s3)nc2n1
Standard InChI: InChI=1S/C17H14F2N6S3/c1-9-3-10(2)25-15(20-9)21-16(24-25)26-8-14-22-23-17(28-14)27-7-11-4-12(18)6-13(19)5-11/h3-6H,7-8H2,1-2H3
Standard InChI Key: VRMLFMYBTQJEBY-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 |
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| Molecular Weight: 436.54 | Molecular Weight (Monoisotopic): 436.0410 | AlogP: 4.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -2.96 |
| 1. Luo Y, Zhang S, Liu ZJ, Chen W, Fu J, Zeng QF, Zhu HL.. (2013) Synthesis and antimicrobical evaluation of a novel class of 1,3,4-thiadiazole: derivatives bearing 1,2,4-triazolo[1,5-a]pyrimidine moiety., 64 [PMID:23644188] [10.1016/j.ejmech.2013.04.014] |
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