6-fluoro-5-imidazol-1-yl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-1H-benzimidazole

ID: ALA4468213

Chembl Id: CHEMBL4468213

PubChem CID: 155532878

Max Phase: Preclinical

Molecular Formula: C43H31FN8S

Molecular Weight: 710.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cc2nc(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c2cc1-n1ccnc1

Standard InChI:  InChI=1S/C43H31FN8S/c44-37-26-38-39(27-40(37)51-25-24-45-29-51)47-42(46-38)53-28-30-20-22-31(23-21-30)35-18-10-11-19-36(35)41-48-49-50-52(41)43(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-27,29H,28H2,(H,46,47)

Standard InChI Key:  IKQKSHTYKTYVNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468213

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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

Calculated Properties

Molecular Weight: 710.84

Molecular Weight (Monoisotopic): 710.2376

AlogP: 9.34

#Rotatable Bonds: 10

Polar Surface Area: 90.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.51

CX Basic pKa: 6.01

CX LogP: 10.31

CX LogD: 10.29

Aromatic Rings: 9

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -1.37

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

2. Wang SQ, Wang YF, Xu Z..  (2019)  Tetrazole hybrids and their antifungal activities.,  170  [PMID:30904780] [10.1016/j.ejmech.2019.03.023]

Source

Source(1):

• Scientific Literature