ID: ALA4741186

Max Phase: Preclinical

Molecular Formula: C30H23BrN6O5S

Molecular Weight: 659.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-n2cc(COc3ccc(/C=N/Nc4nc(-c5cc6cc(Br)cc(OC)c6oc5=O)cs4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C30H23BrN6O5S/c1-39-23-9-5-22(6-10-23)37-15-21(34-36-37)16-41-24-7-3-18(4-8-24)14-32-35-30-33-26(17-43-30)25-12-19-11-20(31)13-27(40-2)28(19)42-29(25)38/h3-15,17H,16H2,1-2H3,(H,33,35)/b32-14+

Standard InChI Key:  OPXIGRWQMIELDM-HIWRWHBISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 659.52

Molecular Weight (Monoisotopic): 658.0634

AlogP: 6.30

#Rotatable Bonds: 10

Polar Surface Area: 125.89

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 4.36

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -1.56

References

1. Gondru R,Kanugala S,Raj S,Ganesh Kumar C,Pasupuleti M,Banothu J,Bavantula R.  (2021)  1,2,3-triazole-thiazole hybrids: Synthesis, in vitro antimicrobial activity and antibiofilm studies.,  33  [PMID:33333162] [10.1016/j.bmcl.2020.127746]

Source

Source(1):

• Scientific Literature