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

ID: ALA3357057

Chembl Id: CHEMBL3357057

PubChem CID: 118721942

Max Phase: Preclinical

Molecular Formula: C23H22N6O4S

Molecular Weight: 478.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(N/N=C/c3cccc(OCCn4c([N+](=O)[O-])cnc4C)c3)n2)cc1

Standard InChI:  InChI=1S/C23H22N6O4S/c1-16-24-14-22(29(30)31)28(16)10-11-33-20-5-3-4-17(12-20)13-25-27-23-26-21(15-34-23)18-6-8-19(32-2)9-7-18/h3-9,12-15H,10-11H2,1-2H3,(H,26,27)/b25-13+

Standard InChI Key:  PHZDQYMYRDNHHE-DHRITJCHSA-N

Alternative Forms

1. Parent:

   

   ALA3357057

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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: 478.53

Molecular Weight (Monoisotopic): 478.1423

AlogP: 4.76

#Rotatable Bonds: 10

Polar Surface Area: 116.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 4.77

CX LogP: 4.92

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -2.05

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