ID: ALA2376958

Max Phase: Preclinical

Molecular Formula: C25H18Br2N8S

Molecular Weight: 622.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ccc(-n2cc(CN(Cc3cn(-c4ccc(Br)cc4)nn3)c3nc4ccccc4s3)nn2)cc1

Standard InChI:  InChI=1S/C25H18Br2N8S/c26-17-5-9-21(10-6-17)34-15-19(29-31-34)13-33(25-28-23-3-1-2-4-24(23)36-25)14-20-16-35(32-30-20)22-11-7-18(27)8-12-22/h1-12,15-16H,13-14H2

Standard InChI Key:  ZWKKHOCABHMJFN-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: 622.35

Molecular Weight (Monoisotopic): 619.9742

AlogP: 6.19

#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: 7.47

CX LogD: 7.47

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.67

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