SID49728760

ID: ALA1584095

Chembl Id: CHEMBL1584095

PubChem CID: 3192819

Max Phase: Preclinical

Molecular Formula: C20H16FN7O3

Molecular Weight: 421.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)no1

Standard InChI:  InChI=1S/C20H16FN7O3/c1-12-10-17(26-31-12)23-18(29)11-28-25-19(24-27-28)14-7-3-5-9-16(14)22-20(30)13-6-2-4-8-15(13)21/h2-10H,11H2,1H3,(H,22,30)(H,23,26,29)

Standard InChI Key:  FJHZJCLTPYGWLD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1584095

   2-Fluoro-N-(2-{2-[(5-methyl-isoxazol-3-ylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-benzamide

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: 421.39

Molecular Weight (Monoisotopic): 421.1299

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 127.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -2.83

References

1. PubChem BioAssay data set, 

2. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays