4-{4-[(4-Methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-ylamine

ID: ALA4476527

PubChem CID: 145704648

Product Number: O607195, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H16N2OS

Molecular Weight: 296.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1

Standard InChI:  InChI=1S/C17H16N2OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)16-11-21-17(18)19-16/h2-9,11H,10H2,1H3,(H2,18,19)

Standard InChI Key:  GGCCOFFVKJCRKJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.7149   -7.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422   -6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860   -5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400   -7.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -6.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8364   -5.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5585   -7.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -6.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139   -6.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685   -7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -7.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -8.1640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142   -5.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984   -5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2668   -5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888   -6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -7.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5606   -7.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0
  5 18  2  0
 18  4  1  0
  2  8  1  0
 16 11  2  0
 14  6  2  0
  7  6  1  0
 17 16  1  0
  8 12  2  0
  2  9  1  0
 11  3  1  0
  4  7  2  0
 20  1  1  0
 12 16  1  0
  5 17  1  0
 19  5  1  0
  3  2  2  0
  7 13  1  0
 10 20  2  0
 20 15  1  0
 13 19  2  0
 15 14  1  0
  9 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476527

   4-OMe-ARM1

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: 296.40

Molecular Weight (Monoisotopic): 296.0983

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.90

References

1. Lee KH, Petruncio G, Shim A, Burdick M, Zhang Z, Shim YM, Noble SM, Paige M..  (2019)  Effect of Modifier Structure on the Activation of Leukotriene A₄ Hydrolase Aminopeptidase Activity.,  62  (23): [PMID:31751136] [10.1021/acs.jmedchem.9b00663]

Source

Source(1):

• Scientific Literature