ID: ALA4778836

Max Phase: Preclinical

Molecular Formula: C29H20N8O8S

Molecular Weight: 640.59

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H20N8O8S/c1-43-22-8-4-20(5-9-22)35-14-19(32-34-35)15-44-23-6-2-17(3-7-23)13-30-33-29-31-25(16-46-29)24-11-18-10-21(36(39)40)12-26(37(41)42)27(18)45-28(24)38/h2-14,16H,15H2,1H3,(H,31,33)/b30-13+

Standard InChI Key:  CSFDZOIWJWIIIB-VVEOGCPPSA-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: 640.59

Molecular Weight (Monoisotopic): 640.1125

AlogP: 5.35

#Rotatable Bonds: 11

Polar Surface Area: 202.94

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 4.17

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -1.74

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