ID: ALA2376969

Max Phase: Preclinical

Molecular Formula: C25H16F4N8S

Molecular Weight: 536.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(-n2cc(CN(Cc3cn(-c4ccc(F)cc4F)nn3)c3nc4ccccc4s3)nn2)c(F)c1

Standard InChI:  InChI=1S/C25H16F4N8S/c26-15-5-7-22(19(28)9-15)36-13-17(31-33-36)11-35(25-30-21-3-1-2-4-24(21)38-25)12-18-14-37(34-32-18)23-8-6-16(27)10-20(23)29/h1-10,13-14H,11-12H2

Standard InChI Key:  AFRKHSOIQBOUBL-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: 536.52

Molecular Weight (Monoisotopic): 536.1155

AlogP: 5.22

#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: 6.50

CX LogD: 6.50

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.75

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