ID: ALA2376975

Max Phase: Preclinical

Molecular Formula: C27H22F2N8S

Molecular Weight: 528.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(F)ccc1-n1cc(CN(Cc2cn(-c3ccc(F)cc3C)nn2)c2nc3ccccc3s2)nn1

Standard InChI:  InChI=1S/C27H22F2N8S/c1-17-11-19(28)7-9-24(17)36-15-21(31-33-36)13-35(27-30-23-5-3-4-6-26(23)38-27)14-22-16-37(34-32-22)25-10-8-20(29)12-18(25)2/h3-12,15-16H,13-14H2,1-2H3

Standard InChI Key:  BNLMNUAPIAKDRU-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: 528.59

Molecular Weight (Monoisotopic): 528.1656

AlogP: 5.56

#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: 7.24

CX LogD: 7.24

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.74

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