ID: ALA2376966

Max Phase: Preclinical

Molecular Formula: C25H16Cl2F2N8S

Molecular Weight: 569.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(-n2cc(CN(Cc3cn(-c4ccc(F)c(Cl)c4)nn3)c3nc4ccccc4s3)nn2)cc1Cl

Standard InChI:  InChI=1S/C25H16Cl2F2N8S/c26-19-9-17(5-7-21(19)28)36-13-15(31-33-36)11-35(25-30-23-3-1-2-4-24(23)38-25)12-16-14-37(34-32-16)18-6-8-22(29)20(27)10-18/h1-10,13-14H,11-12H2

Standard InChI Key:  CBXCFUFDLSGZML-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: 569.43

Molecular Weight (Monoisotopic): 568.0564

AlogP: 6.25

#Rotatable Bonds: 7

Polar Surface Area: 77.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 7.42

CX LogD: 7.42

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.94

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