ID: ALA4756495

Max Phase: Preclinical

Molecular Formula: C29H22N6O4S

Molecular Weight: 550.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-n2cc(COc3ccc(/C=N/Nc4nc(-c5cc6ccccc6oc5=O)cs4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C29H22N6O4S/c1-37-23-12-8-22(9-13-23)35-16-21(32-34-35)17-38-24-10-6-19(7-11-24)15-30-33-29-31-26(18-40-29)25-14-20-4-2-3-5-27(20)39-28(25)36/h2-16,18H,17H2,1H3,(H,31,33)/b30-15+

Standard InChI Key:  UVTVYZYFQSPHAO-FJEPWZHXSA-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: 550.60

Molecular Weight (Monoisotopic): 550.1423

AlogP: 5.53

#Rotatable Bonds: 9

Polar Surface Area: 116.66

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa: 4.75

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -1.73

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