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

ID: ALA4439669

Chembl Id: CHEMBL4439669

PubChem CID: 155513982

Max Phase: Preclinical

Molecular Formula: C42H30FN9S

Molecular Weight: 711.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cc2[nH]c(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc2cc1-n1cncn1

Standard InChI:  InChI=1S/C42H30FN9S/c43-36-24-37-38(25-39(36)51-28-44-27-45-51)47-41(46-37)53-26-29-20-22-30(23-21-29)34-18-10-11-19-35(34)40-48-49-50-52(40)42(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-25,27-28H,26H2,(H,46,47)

Standard InChI Key:  GQRGEVBJGSLQIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439669

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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: 711.83

Molecular Weight (Monoisotopic): 711.2329

AlogP: 8.74

#Rotatable Bonds: 10

Polar Surface Area: 102.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.58

CX Basic pKa: 4.21

CX LogP: 9.94

CX LogD: 9.94

Aromatic Rings: 9

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -1.43

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