N-(2-(1H-tetrazol-5-yl)phenyl)-5,6,7,8-tetrahydronaphthalene-1-carboxamide

ID: ALA4745401

Chembl Id: CHEMBL4745401

PubChem CID: 162647842

Max Phase: Preclinical

Molecular Formula: C18H17N5O

Molecular Weight: 319.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1-c1nnn[nH]1)c1cccc2c1CCCC2

Standard InChI:  InChI=1S/C18H17N5O/c24-18(14-10-5-7-12-6-1-2-8-13(12)14)19-16-11-4-3-9-15(16)17-20-22-23-21-17/h3-5,7,9-11H,1-2,6,8H2,(H,19,24)(H,20,21,22,23)

Standard InChI Key:  PBTHRRXFEPIPBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745401

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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: 319.37

Molecular Weight (Monoisotopic): 319.1433

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 83.56

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.16

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.62

References

1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW.  (2019)  Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249.,  29  (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048]

Source

Source(1):

• Scientific Literature