(E)-2-(2-(4-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylidene)hydrazinyl)-4-(4-(trifluoromethyl)phenyl)thiazole

ID: ALA3357055

Chembl Id: CHEMBL3357055

PubChem CID: 118721939

Max Phase: Preclinical

Molecular Formula: C23H19F3N6O3S

Molecular Weight: 516.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1

Standard InChI:  InChI=1S/C23H19F3N6O3S/c1-15-27-13-21(32(33)34)31(15)10-11-35-19-8-2-16(3-9-19)12-28-30-22-29-20(14-36-22)17-4-6-18(7-5-17)23(24,25)26/h2-9,12-14H,10-11H2,1H3,(H,29,30)/b28-12+

Standard InChI Key:  ZDABZTRGUMLTAY-KVSWJAHQSA-N

Alternative Forms

1. Parent:

   

   ALA3357055

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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: 516.51

Molecular Weight (Monoisotopic): 516.1191

AlogP: 5.77

#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: 11.88

CX Basic pKa: 4.75

CX LogP: 5.96

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -2.14

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