2-(5-(4-Methoxyphenyl)-2H-tetrazol-2-yl)ethan-1-amine

ID: ALA4875329

PubChem CID: 83535370

Max Phase: Preclinical

Molecular Formula: C10H13N5O

Molecular Weight: 219.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnn(CCN)n2)cc1

Standard InChI:  InChI=1S/C10H13N5O/c1-16-9-4-2-8(3-5-9)10-12-14-15(13-10)7-6-11/h2-5H,6-7,11H2,1H3

Standard InChI Key:  FHPKDNRSYHKLSG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.8265   -2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8254   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5334   -3.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2431   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2402   -2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5316   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1173   -3.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099   -3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2365   -1.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   -1.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0266   -1.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0495   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5274   -1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3404   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  5  9  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875329

   2-[5-(4-Methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine

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: 219.25

Molecular Weight (Monoisotopic): 219.1120

AlogP: 0.31

#Rotatable Bonds: 4

Polar Surface Area: 78.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.58

CX LogP: 1.19

CX LogD: -0.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.99

References

1. Markert C, Thoma G, Srinivas H, Bollbuck B, Lüönd RM, Miltz W, Wälchli R, Wolf R, Hinrichs J, Bergsdorf C, Azzaoui K, Penno CA, Klein K, Wack N, Jäger P, Hasler F, Beerli C, Loetscher P, Dawson J, Wieczorek G, Numao S, Littlewood-Evans A, Röhn TA..  (2021)  Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A₄ Hydrolase.,  64  (4.0): [PMID:33592148] [10.1021/acs.jmedchem.0c01955]

Source

Source(1):

• Scientific Literature