N-(3-bromophenyl)-1-(4-methoxyphenyl)-1H-tetrazol-5-amine

ID: ALA4755279

Chembl Id: CHEMBL4755279

PubChem CID: 162654971

Max Phase: Preclinical

Molecular Formula: C14H12BrN5O

Molecular Weight: 346.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nnnc2Nc2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C14H12BrN5O/c1-21-13-7-5-12(6-8-13)20-14(17-18-19-20)16-11-4-2-3-10(15)9-11/h2-9H,1H3,(H,16,17,19)

Standard InChI Key:  LQTKPIJSBIBDLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755279

   ---

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: 346.19

Molecular Weight (Monoisotopic): 345.0225

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -2.06

References

1. Szulczyk D,Bielenica A,Głogowska A,Augustynowicz-Kopeć E,Dobrowolski M,Roszkowski P,Stępień K,Chrzanowska A,Struga M.  (2020)  Development of (4-methoxyphenyl)-1H-tetrazol-5-amine regioisomers as a new class of selective antitubercular agents.,  186  [PMID:31753514] [10.1016/j.ejmech.2019.111882]

Source

Source(1):

• Scientific Literature