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

ID: ALA3352863

Chembl Id: CHEMBL3352863

PubChem CID: 118721940

Max Phase: Preclinical

Molecular Formula: C22H19BrN6O3S

Molecular Weight: 527.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccccc3Br)cs2)cc1

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

Standard InChI Key:  QBKNEXQROSPNSW-BRJLIKDPSA-N

Alternative Forms

1. Parent:

   

   ALA3352863

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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: 11.86

CX Basic pKa: 4.95

CX LogP: 5.85

CX LogD: 5.83

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -2.08

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