ID: ALA2376962

Max Phase: Preclinical

Molecular Formula: C27H18F6N8O2S

Molecular Weight: 632.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)Oc1ccc(-n2cc(CN(Cc3cn(-c4ccc(OC(F)(F)F)cc4)nn3)c3nc4ccccc4s3)nn2)cc1

Standard InChI:  InChI=1S/C27H18F6N8O2S/c28-26(29,30)42-21-9-5-19(6-10-21)40-15-17(35-37-40)13-39(25-34-23-3-1-2-4-24(23)44-25)14-18-16-41(38-36-18)20-7-11-22(12-8-20)43-27(31,32)33/h1-12,15-16H,13-14H2

Standard InChI Key:  SLKWNASRFZXFQJ-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: 632.55

Molecular Weight (Monoisotopic): 632.1178

AlogP: 6.46

#Rotatable Bonds: 9

Polar Surface Area: 96.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 8.79

CX LogD: 8.79

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -1.49

References

1. Singh MK, Tilak R, Nath G, Awasthi SK, Agarwal A..  (2013)  Design, synthesis and antimicrobial activity of novel benzothiazole analogs.,  63  [PMID:23567952] [10.1016/j.ejmech.2013.02.027]

Source

Source(1):

• Scientific Literature