ID: ALA4800245

Max Phase: Preclinical

Molecular Formula: C30H24N6O5S

Molecular Weight: 580.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-n2cc(COc3ccc(/C=N/Nc4nc(-c5cc6cccc(OC)c6oc5=O)cs4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C30H24N6O5S/c1-38-23-12-8-22(9-13-23)36-16-21(33-35-36)17-40-24-10-6-19(7-11-24)15-31-34-30-32-26(18-42-30)25-14-20-4-3-5-27(39-2)28(20)41-29(25)37/h3-16,18H,17H2,1-2H3,(H,32,34)/b31-15+

Standard InChI Key:  RTQIGRWYAAAJKU-IBBHUPRXSA-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: 580.63

Molecular Weight (Monoisotopic): 580.1529

AlogP: 5.54

#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: 11.76

CX Basic pKa: 4.62

CX LogP: 6.05

CX LogD: 6.04

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -1.62

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