ID: ALA4756944

Max Phase: Preclinical

Molecular Formula: C31H29N5O6S

Molecular Weight: 599.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN2C(=O)/C(=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)S/C2=N\c2ccccc2)cc1OC

Standard InChI:  InChI=1S/C31H29N5O6S/c1-21-32-19-29(36(38)39)34(21)15-16-42-25-12-9-22(10-13-25)18-28-30(37)35(31(43-28)33-24-7-5-4-6-8-24)20-23-11-14-26(40-2)27(17-23)41-3/h4-14,17-19H,15-16,20H2,1-3H3/b28-18-,33-31-

Standard InChI Key:  NJAXDOJCXGGHFB-HXGGSSIYSA-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: 599.67

Molecular Weight (Monoisotopic): 599.1839

AlogP: 6.00

#Rotatable Bonds: 11

Polar Surface Area: 121.32

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.45

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: -1.58

References

1. Ansari MF,Inam A,Ahmad K,Fatima S,Agarwal SM,Azam A.  (2020)  Synthesis of metronidazole based thiazolidinone analogs as promising antiamoebic agents.,  30  (23): [PMID:32927029] [10.1016/j.bmcl.2020.127549]

Source

Source(1):

• Scientific Literature