ID: ALA4764069

Max Phase: Preclinical

Molecular Formula: C29H23Cl2N5O4S

Molecular Weight: 608.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1

Standard InChI:  InChI=1S/C29H23Cl2N5O4S/c1-19-32-17-27(36(38)39)34(19)13-14-40-24-11-7-20(8-12-24)15-26-28(37)35(18-21-9-10-22(30)16-25(21)31)29(41-26)33-23-5-3-2-4-6-23/h2-12,15-17H,13-14,18H2,1H3/b26-15-,33-29-

Standard InChI Key:  UMUMPHVXMXYBOI-XQPZMNQLSA-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: 608.51

Molecular Weight (Monoisotopic): 607.0848

AlogP: 7.29

#Rotatable Bonds: 9

Polar Surface Area: 102.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.39

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.92

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