ID: ALA2376968

Max Phase: Preclinical

Molecular Formula: C25H18F2N8S

Molecular Weight: 500.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccccc1-n1cc(CN(Cc2cn(-c3ccccc3F)nn2)c2nc3ccccc3s2)nn1

Standard InChI:  InChI=1S/C25H18F2N8S/c26-19-7-1-4-10-22(19)34-15-17(29-31-34)13-33(25-28-21-9-3-6-12-24(21)36-25)14-18-16-35(32-30-18)23-11-5-2-8-20(23)27/h1-12,15-16H,13-14H2

Standard InChI Key:  XTQTWFBVMZELNL-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: 500.54

Molecular Weight (Monoisotopic): 500.1343

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 77.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.72

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