(E)-4-(2-Bromophenyl)-2-(2-(3-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylidene)hydrazinyl)thiazole

ID: ALA3357562

Chembl Id: CHEMBL3357562

PubChem CID: 118722297

Max Phase: Preclinical

Molecular Formula: C22H19BrN6O3S

Molecular Weight: 527.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccccc3Br)cs2)c1

Standard InChI:  InChI=1S/C22H19BrN6O3S/c1-15-24-13-21(29(30)31)28(15)9-10-32-17-6-4-5-16(11-17)12-25-27-22-26-20(14-33-22)18-7-2-3-8-19(18)23/h2-8,11-14H,9-10H2,1H3,(H,26,27)/b25-12+

Standard InChI Key:  YRJQBICCIJRESJ-BRJLIKDPSA-N

Alternative Forms

1. Parent:

   

   ALA3357562

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 527.40

Molecular Weight (Monoisotopic): 526.0423

AlogP: 5.51

#Rotatable Bonds: 9

Polar Surface Area: 107.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.64

CX Basic pKa: 4.62

CX LogP: 5.85

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -2.13

References

1. Qin YJ, Wang PF, Makawana JA, Wang ZC, Wang ZN, Yan-Gu, Jiang AQ, Zhu HL..  (2014)  Design, synthesis and biological evaluation of metronidazole-thiazole derivatives as antibacterial inhibitors.,  24  (22): [PMID:25318998] [10.1016/j.bmcl.2014.09.054]

Source

Source(1):

• Scientific Literature