ID: ALA2386014

Max Phase: Preclinical

Molecular Formula: C17H14BrFN6S3

Molecular Weight: 497.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4F)s3)nc2n1

Standard InChI:  InChI=1S/C17H14BrFN6S3/c1-9-5-10(2)25-15(20-9)21-16(24-25)26-8-14-22-23-17(28-14)27-7-11-3-4-12(18)6-13(11)19/h3-6H,7-8H2,1-2H3

Standard InChI Key:  ZCEYOMSCOFSJDP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 497.44

Molecular Weight (Monoisotopic): 495.9609

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 68.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -3.00

References

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]

Source

Source(1):

• Scientific Literature